Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Sm3Co14Ti
Ternary
Overview
Magnetic flux density0.791T
Magnetization density0.068μB Å−3
Total spin moment17.585μB cell−1
MP-reference hull distance0.064eV atom−1
Cell volume258.980Å3
Number of atoms18atoms
Chemical system Sm-Co-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14Sm3Ti
a, b, c5.028, 5.028, 11.831 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume258.980 Å3
Volume per atom14.388 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2g | 2 | 3m. |
| Sm2 | Sm | 1b | 1 | -6m2 |
| Ti1 | Ti | 1f | 1 | -6m2 |
| Co1 | Co | 6n | 6 | .m. |
| Co2 | Co | 1d | 1 | -6m2 |
| Co3 | Co | 3j | 3 | mm2 |
| Co4 | Co | 2h | 2 | 3m. |
| Co5 | Co | 2i | 2 | 3m. |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment17.585 μB cell−1
Moment per atom0.977 μB atom−1
Magnetization density0.068 μB Å−3
μ0M0.791 T
PAW-sphere total18.520 μB cell−1
Interstitial remainder-0.935 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.698 μB
Transition-metal sublattice19.218 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.698 | -0.233 | -0.234 to -0.230 |
| Ti | 1 | -0.522 | -0.522 | -0.522 to -0.522 |
| Co | 14 | 19.740 | 1.410 | 1.143 to 1.608 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | g | -0.013 | -0.022 | -0.200 | -0.234 |
| 2 | Sm | g | -0.013 | -0.022 | -0.200 | -0.234 |
| 3 | Sm | b | -0.006 | -0.028 | -0.195 | -0.230 |
| 4 | Ti | f | -0.020 | -0.042 | -0.460 | -0.522 |
| 5 | Co | n | -0.003 | -0.031 | 1.318 | 1.284 |
| 6 | Co | n | -0.003 | -0.031 | 1.318 | 1.284 |
| 7 | Co | n | -0.003 | -0.031 | 1.318 | 1.284 |
| 8 | Co | n | -0.003 | -0.031 | 1.318 | 1.284 |
| 9 | Co | d | 0.001 | -0.029 | 1.171 | 1.143 |
| 10 | Co | n | -0.003 | -0.031 | 1.318 | 1.284 |
| 11 | Co | n | -0.003 | -0.031 | 1.318 | 1.284 |
| 12 | Co | j | -0.006 | -0.039 | 1.611 | 1.567 |
| 13 | Co | j | -0.006 | -0.039 | 1.611 | 1.567 |
| 14 | Co | h | 0.011 | -0.047 | 1.644 | 1.608 |
| 15 | Co | j | -0.006 | -0.039 | 1.611 | 1.567 |
| 16 | Co | h | 0.011 | -0.047 | 1.644 | 1.608 |
| 17 | Co | i | 0.004 | -0.032 | 1.516 | 1.488 |
| 18 | Co | i | 0.004 | -0.032 | 1.516 | 1.488 |
Convex Hull: Sm-Co-Ti
Energy above hull 0.064 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 MAGMOM3*5.0 1*0.6 14*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 = 3*5.0 1*0.6 14*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 2
Maximum reciprocal spacing0.28862 Å−1
View exact KPOINTS
pymatgen with grid density = 1106 / number of atoms 0 Gamma 5 5 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 |