Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Sm2Co15Ti2
Ternary
Overview
Magnetic flux density0.854T
Magnetization density0.073μB Å−3
Total spin moment55.453μB cell−1
MP-reference hull distance0.021eV atom−1
Cell volume756.900Å3
Number of atoms57atoms
Chemical system Sm-Co-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo45Sm6Ti6
a, b, c8.410, 8.410, 12.356 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume756.900 Å3
Volume per atom13.279 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR-3m (No. 166)
Crystal systemTrigonal
Point group-3m
Hall symbol-R 3 2"
Pearson symbolhR19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 6c | 6 | 3m |
| Ti1 | Ti | 6c | 6 | 3m |
| Co1 | Co | 18h | 18 | .m |
| Co2 | Co | 18g | 18 | .2 |
| Co3 | Co | 9e | 9 | .2/m |
Prototype Relationship
Parent prototypeTh2Zn17-type (A17B2)
Parent space groupR-3m (No. 166)
AFLOW ANRL labelA17B2_hR19_166_cegh_c-001
Cell Magnetization
Total spin moment55.453 μB cell−1
Moment per atom0.973 μB atom−1
Magnetization density0.073 μB Å−3
μ0M0.854 T
PAW-sphere total57.957 μB cell−1
Interstitial remainder-2.504 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.260 μB
Transition-metal sublattice59.217 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 6 | -1.260 | -0.210 | -0.210 to -0.210 |
| Ti | 6 | -3.450 | -0.575 | -0.575 to -0.575 |
| Co | 45 | 62.667 | 1.393 | 1.243 to 1.532 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | c | -0.011 | -0.023 | -0.175 | -0.210 |
| 2 | Sm | c | -0.011 | -0.023 | -0.175 | -0.210 |
| 3 | Sm | c | -0.011 | -0.023 | -0.175 | -0.210 |
| 4 | Sm | c | -0.011 | -0.023 | -0.175 | -0.210 |
| 5 | Sm | c | -0.011 | -0.023 | -0.175 | -0.210 |
| 6 | Sm | c | -0.011 | -0.023 | -0.175 | -0.210 |
| 7 | Ti | c | -0.017 | -0.052 | -0.506 | -0.575 |
| 8 | Ti | c | -0.017 | -0.052 | -0.506 | -0.575 |
| 9 | Ti | c | -0.017 | -0.052 | -0.506 | -0.575 |
| 10 | Ti | c | -0.017 | -0.052 | -0.506 | -0.575 |
| 11 | Ti | c | -0.017 | -0.052 | -0.506 | -0.575 |
| 12 | Ti | c | -0.017 | -0.052 | -0.506 | -0.575 |
| 13 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 14 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 15 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 16 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 17 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 18 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 19 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 20 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 21 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 22 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 23 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 24 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 25 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 26 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 27 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 28 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 29 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 30 | Co | h | -0.004 | -0.045 | 1.377 | 1.328 |
| 31 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 32 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 33 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 34 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 35 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 36 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 37 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 38 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 39 | Co | e | -0.008 | -0.044 | 1.295 | 1.243 |
| 40 | Co | e | -0.008 | -0.044 | 1.295 | 1.243 |
| 41 | Co | e | -0.008 | -0.044 | 1.295 | 1.243 |
| 42 | Co | e | -0.008 | -0.044 | 1.295 | 1.243 |
| 43 | Co | e | -0.008 | -0.044 | 1.295 | 1.243 |
| 44 | Co | e | -0.008 | -0.044 | 1.295 | 1.243 |
| 45 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 46 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 47 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 48 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 49 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 50 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 51 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 52 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 53 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 54 | Co | g | 0.001 | -0.034 | 1.565 | 1.532 |
| 55 | Co | e | -0.008 | -0.044 | 1.295 | 1.243 |
| 56 | Co | e | -0.008 | -0.044 | 1.295 | 1.243 |
| 57 | Co | e | -0.008 | -0.044 | 1.295 | 1.243 |
Convex Hull: Sm-Co-Ti
Energy above hull 0.021 eV/atom
Reference set loading
Candidates on this hull loading
Open this tab to draw the convex hull.
Hover a point for its formation energy and distance to the hull; click another candidate to open it. Drag to zoom, double-click to reset.
VASP Calculation
MethodCollinear spin-polarized DFT
Exchange-correlationPBE
Plane-wave cutoff520.0 eV
PrecisionNormal
Electronic convergence0.0001 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM6*5.0 6*0.6 45*2.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = Normal EDIFF = 0.0001 EDIFFG = -0.01 ENCUT = 520.0 IBRION = 1 ISIF = 3 ISMEAR = 1 ISPIN = 2 LAECHG = False LASPH = True LCHARG = False LMAXMIX = 6 LORBIT = 11 LREAL = Auto LWAVE = False MAGMOM = 6*5.0 6*0.6 45*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 2
Maximum reciprocal spacing0.28756 Å−1
View exact KPOINTS
pymatgen with grid density = 1171 / number of atoms 0 Gamma 3 3 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Ti | PAW_PBE Ti_pv 07Sep2000 | 10.000 | 222.338 |
| Co | PAW_PBE Co 06Sep2000 | 9.000 | 267.969 |