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Sm3Co14
Binary
Overview
Magnetic flux density0.925T
Magnetization density0.079μB Å−3
Total spin moment19.726μB cell−1
MP-reference hull distance0.071eV atom−1
Cell volume248.370Å3
Number of atoms17atoms
Chemical system Sm-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14Sm3
a, b, c4.962, 4.962, 11.648 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume248.370 Å3
Volume per atom14.610 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1e | 1 | -6m2 |
| Sm2 | Sm | 2i | 2 | 3m. |
| Co1 | Co | 2h | 2 | 3m. |
| Co2 | Co | 6n | 6 | .m. |
| Co3 | Co | 2g | 2 | 3m. |
| Co4 | Co | 1a | 1 | -6m2 |
| Co5 | Co | 3k | 3 | mm2 |
Prototype Relationship
Cell Magnetization
Total spin moment19.726 μB cell−1
Moment per atom1.160 μB atom−1
Magnetization density0.079 μB Å−3
μ0M0.925 T
PAW-sphere total20.624 μB cell−1
Interstitial remainder-0.898 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.750 μB
Transition-metal sublattice21.374 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.750 | -0.250 | -0.264 to -0.243 |
| Co | 14 | 21.374 | 1.527 | 1.413 to 1.548 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | e | -0.014 | -0.026 | -0.223 | -0.264 |
| 2 | Sm | i | -0.012 | -0.023 | -0.208 | -0.243 |
| 3 | Sm | i | -0.012 | -0.023 | -0.208 | -0.243 |
| 4 | Co | h | 0.003 | -0.040 | 1.548 | 1.511 |
| 5 | Co | n | -0.002 | -0.034 | 1.584 | 1.548 |
| 6 | Co | n | -0.002 | -0.034 | 1.584 | 1.548 |
| 7 | Co | h | 0.003 | -0.040 | 1.548 | 1.511 |
| 8 | Co | n | -0.002 | -0.034 | 1.584 | 1.548 |
| 9 | Co | n | -0.002 | -0.034 | 1.584 | 1.548 |
| 10 | Co | n | -0.002 | -0.034 | 1.584 | 1.548 |
| 11 | Co | n | -0.002 | -0.034 | 1.584 | 1.548 |
| 12 | Co | g | 0.001 | -0.045 | 1.581 | 1.538 |
| 13 | Co | a | -0.010 | -0.050 | 1.473 | 1.413 |
| 14 | Co | k | -0.004 | -0.037 | 1.566 | 1.525 |
| 15 | Co | g | 0.001 | -0.045 | 1.581 | 1.538 |
| 16 | Co | k | -0.004 | -0.037 | 1.566 | 1.525 |
| 17 | Co | k | -0.004 | -0.037 | 1.566 | 1.525 |
Convex Hull: Sm-Co
Energy above hull 0.071 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 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 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 spacing0.29244 Å−1
View exact KPOINTS
pymatgen with grid density = 1088 / 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 |
| Co | PAW_PBE Co 06Sep2000 | 9.000 | 267.969 |