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SmCo9Ti2
Ternary
Overview
Magnetic flux density0.686T
Magnetization density0.059μB Å−3
Total spin moment27.894μB cell−1
MP-reference hull distance0.028eV atom−1
Cell volume473.860Å3
Number of atoms36atoms
Chemical system Sm-Co-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo27Sm3Ti6
a, b, c4.834, 4.834, 23.412 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume473.860 Å3
Volume per atom13.163 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR-3m (No. 166)
Crystal systemTrigonal
Point group-3m
Hall symbol-R 3 2"
Pearson symbolhR12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3a | 3 | -3m |
| Ti1 | Ti | 6c | 6 | 3m |
| Co1 | Co | 18h | 18 | .m |
| Co2 | Co | 3b | 3 | -3m |
| Co3 | Co | 6c | 6 | 3m |
Prototype Relationship
Parent space groupR-3m (No. 166)
AFLOW ANRL labelAB2C9_hR12_166_a_c_bch-001
Cell Magnetization
Total spin moment27.894 μB cell−1
Moment per atom0.775 μB atom−1
Magnetization density0.059 μB Å−3
μ0M0.686 T
PAW-sphere total29.709 μB cell−1
Interstitial remainder-1.815 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.591 μB
Transition-metal sublattice30.300 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.591 | -0.197 | -0.197 to -0.197 |
| Ti | 6 | -4.056 | -0.676 | -0.676 to -0.676 |
| Co | 27 | 34.356 | 1.272 | 1.206 to 1.418 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.010 | -0.017 | -0.170 | -0.197 |
| 2 | Sm | a | -0.010 | -0.017 | -0.170 | -0.197 |
| 3 | Sm | a | -0.010 | -0.017 | -0.170 | -0.197 |
| 4 | Ti | c | -0.012 | -0.048 | -0.616 | -0.676 |
| 5 | Ti | c | -0.012 | -0.048 | -0.616 | -0.676 |
| 6 | Ti | c | -0.012 | -0.048 | -0.616 | -0.676 |
| 7 | Ti | c | -0.012 | -0.048 | -0.616 | -0.676 |
| 8 | Ti | c | -0.012 | -0.048 | -0.616 | -0.676 |
| 9 | Ti | c | -0.012 | -0.048 | -0.616 | -0.676 |
| 10 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 11 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 12 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 13 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 14 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 15 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 16 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 17 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 18 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 19 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 20 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 21 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 22 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 23 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 24 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 25 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 26 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 27 | Co | h | -0.001 | -0.033 | 1.269 | 1.235 |
| 28 | Co | b | 0.001 | -0.028 | 1.233 | 1.206 |
| 29 | Co | b | 0.001 | -0.028 | 1.233 | 1.206 |
| 30 | Co | c | 0.005 | -0.038 | 1.451 | 1.418 |
| 31 | Co | b | 0.001 | -0.028 | 1.233 | 1.206 |
| 32 | Co | c | 0.005 | -0.038 | 1.451 | 1.418 |
| 33 | Co | c | 0.005 | -0.038 | 1.451 | 1.418 |
| 34 | Co | c | 0.005 | -0.038 | 1.451 | 1.418 |
| 35 | Co | c | 0.005 | -0.038 | 1.451 | 1.418 |
| 36 | Co | c | 0.005 | -0.038 | 1.451 | 1.418 |
Convex Hull: Sm-Co-Ti
Energy above hull 0.028 eV/atom
Reference set loading
Candidates on this hull loading
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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 6*0.6 27*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 6*0.6 27*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 1
Maximum reciprocal spacing0.30015 Å−1
View exact KPOINTS
pymatgen with grid density = 1248 / number of atoms 0 Gamma 5 5 1
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 |