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Sm4Co13
Binary
Overview
Magnetic flux density0.699T
Magnetization density0.060μB Å−3
Total spin moment46.725μB cell−1
MP-reference hull distance0.069eV atom−1
Cell volume778.420Å3
Number of atoms51atoms
Chemical system Sm-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo39Sm12
a, b, c5.007, 5.007, 35.851 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume778.420 Å3
Volume per atom15.263 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3a | 3 | 3m |
| Sm2 | Sm | 3a | 3 | 3m |
| Sm3 | Sm | 3a | 3 | 3m |
| Sm4 | Sm | 3a | 3 | 3m |
| Co1 | Co | 3a | 3 | 3m |
| Co2 | Co | 3a | 3 | 3m |
| Co3 | Co | 9b | 9 | .m |
| Co4 | Co | 9b | 9 | .m |
| Co5 | Co | 9b | 9 | .m |
| Co6 | Co | 3a | 3 | 3m |
| Co7 | Co | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment46.725 μB cell−1
Moment per atom0.916 μB atom−1
Magnetization density0.060 μB Å−3
μ0M0.699 T
PAW-sphere total49.776 μB cell−1
Interstitial remainder-3.051 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-3.066 μB
Transition-metal sublattice52.842 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 12 | -3.066 | -0.256 | -0.279 to -0.223 |
| Co | 39 | 52.842 | 1.355 | 1.081 to 1.553 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.013 | -0.025 | -0.215 | -0.253 |
| 2 | Sm | a | -0.021 | -0.027 | -0.231 | -0.279 |
| 3 | Sm | a | -0.021 | -0.027 | -0.231 | -0.279 |
| 4 | Sm | a | -0.021 | -0.027 | -0.231 | -0.279 |
| 5 | Sm | a | -0.012 | -0.023 | -0.188 | -0.223 |
| 6 | Sm | a | -0.019 | -0.026 | -0.222 | -0.267 |
| 7 | Sm | a | -0.019 | -0.026 | -0.222 | -0.267 |
| 8 | Sm | a | -0.019 | -0.026 | -0.222 | -0.267 |
| 9 | Sm | a | -0.013 | -0.025 | -0.215 | -0.253 |
| 10 | Sm | a | -0.012 | -0.023 | -0.188 | -0.223 |
| 11 | Sm | a | -0.012 | -0.023 | -0.188 | -0.223 |
| 12 | Sm | a | -0.013 | -0.025 | -0.215 | -0.253 |
| 13 | Co | a | -0.010 | -0.041 | 1.367 | 1.316 |
| 14 | Co | a | -0.010 | -0.041 | 1.367 | 1.316 |
| 15 | Co | a | -0.010 | -0.041 | 1.367 | 1.316 |
| 16 | Co | a | -0.005 | -0.046 | 1.131 | 1.081 |
| 17 | Co | b | -0.004 | -0.034 | 1.334 | 1.295 |
| 18 | Co | b | -0.006 | -0.036 | 1.323 | 1.281 |
| 19 | Co | b | -0.006 | -0.036 | 1.323 | 1.281 |
| 20 | Co | b | -0.006 | -0.036 | 1.323 | 1.281 |
| 21 | Co | b | -0.006 | -0.036 | 1.323 | 1.281 |
| 22 | Co | b | -0.006 | -0.036 | 1.323 | 1.281 |
| 23 | Co | b | -0.006 | -0.036 | 1.323 | 1.281 |
| 24 | Co | b | -0.006 | -0.036 | 1.323 | 1.281 |
| 25 | Co | b | -0.006 | -0.036 | 1.323 | 1.281 |
| 26 | Co | b | -0.006 | -0.036 | 1.323 | 1.281 |
| 27 | Co | a | -0.005 | -0.046 | 1.131 | 1.081 |
| 28 | Co | a | -0.005 | -0.046 | 1.131 | 1.081 |
| 29 | Co | b | -0.004 | -0.034 | 1.334 | 1.295 |
| 30 | Co | b | -0.004 | -0.034 | 1.334 | 1.295 |
| 31 | Co | b | -0.004 | -0.034 | 1.334 | 1.295 |
| 32 | Co | b | -0.004 | -0.034 | 1.334 | 1.295 |
| 33 | Co | b | -0.004 | -0.032 | 1.521 | 1.485 |
| 34 | Co | b | -0.004 | -0.032 | 1.521 | 1.485 |
| 35 | Co | a | 0.001 | -0.042 | 1.594 | 1.553 |
| 36 | Co | a | 0.001 | -0.042 | 1.594 | 1.553 |
| 37 | Co | a | 0.001 | -0.042 | 1.594 | 1.553 |
| 38 | Co | a | 0.005 | -0.034 | 1.509 | 1.481 |
| 39 | Co | a | 0.005 | -0.034 | 1.509 | 1.481 |
| 40 | Co | a | 0.005 | -0.034 | 1.509 | 1.481 |
| 41 | Co | b | -0.004 | -0.034 | 1.334 | 1.295 |
| 42 | Co | b | -0.004 | -0.034 | 1.334 | 1.295 |
| 43 | Co | b | -0.004 | -0.034 | 1.334 | 1.295 |
| 44 | Co | b | -0.004 | -0.034 | 1.334 | 1.295 |
| 45 | Co | b | -0.004 | -0.032 | 1.521 | 1.485 |
| 46 | Co | b | -0.004 | -0.032 | 1.521 | 1.485 |
| 47 | Co | b | -0.004 | -0.032 | 1.521 | 1.485 |
| 48 | Co | b | -0.004 | -0.032 | 1.521 | 1.485 |
| 49 | Co | b | -0.004 | -0.032 | 1.521 | 1.485 |
| 50 | Co | b | -0.004 | -0.032 | 1.521 | 1.485 |
| 51 | Co | b | -0.004 | -0.032 | 1.521 | 1.485 |
Convex Hull: Sm-Co
Energy above hull 0.069 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 MAGMOM12*5.0 39*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 = 12*5.0 39*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 spacing0.28979 Å−1
View exact KPOINTS
pymatgen with grid density = 1019 / 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 |
| Co | PAW_PBE Co 06Sep2000 | 9.000 | 267.969 |