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Sm3Co13Cu
Ternary
Overview
Magnetic flux density0.812T
Magnetization density0.070μB Å−3
Total spin moment17.436μB cell−1
MP-reference hull distance0.093eV atom−1
Cell volume250.210Å3
Number of atoms17atoms
Chemical system Sm-Co-Cu
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo13CuSm3
a, b, c4.934, 4.934, 11.869 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume250.210 Å3
Volume per atom14.718 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 | 1c | 1 | -6m2 |
| Sm2 | Sm | 2h | 2 | 3m. |
| Co1 | Co | 2i | 2 | 3m. |
| Co2 | Co | 2g | 2 | 3m. |
| Co3 | Co | 6n | 6 | .m. |
| Co4 | Co | 3k | 3 | mm2 |
| Cu1 | Cu | 1a | 1 | -6m2 |
Prototype Relationship
Cell Magnetization
Total spin moment17.436 μB cell−1
Moment per atom1.026 μB atom−1
Magnetization density0.070 μB Å−3
μ0M0.812 T
PAW-sphere total18.399 μB cell−1
Interstitial remainder-0.963 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.738 μB
Transition-metal sublattice19.137 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.738 | -0.246 | -0.260 to -0.239 |
| Co | 13 | 19.110 | 1.470 | 1.442 to 1.512 |
| Cu | 1 | 0.027 | 0.027 | 0.027 to 0.027 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | c | -0.015 | -0.023 | -0.222 | -0.260 |
| 2 | Sm | h | -0.013 | -0.023 | -0.203 | -0.239 |
| 3 | Sm | h | -0.013 | -0.023 | -0.203 | -0.239 |
| 4 | Co | i | 0.002 | -0.044 | 1.484 | 1.442 |
| 5 | Co | g | 0.002 | -0.045 | 1.532 | 1.489 |
| 6 | Co | g | 0.002 | -0.045 | 1.532 | 1.489 |
| 7 | Co | i | 0.002 | -0.044 | 1.484 | 1.442 |
| 8 | Co | n | -0.002 | -0.032 | 1.486 | 1.452 |
| 9 | Co | n | -0.002 | -0.032 | 1.486 | 1.452 |
| 10 | Co | n | -0.002 | -0.032 | 1.486 | 1.452 |
| 11 | Co | n | -0.002 | -0.032 | 1.486 | 1.452 |
| 12 | Co | n | -0.002 | -0.032 | 1.486 | 1.452 |
| 13 | Co | k | -0.006 | -0.039 | 1.557 | 1.512 |
| 14 | Co | k | -0.006 | -0.039 | 1.557 | 1.512 |
| 15 | Co | n | -0.002 | -0.032 | 1.486 | 1.452 |
| 16 | Co | k | -0.006 | -0.039 | 1.557 | 1.512 |
| 17 | Cu | a | -0.010 | -0.033 | 0.070 | 0.027 |
Convex Hull: Sm-Co-Cu
Energy above hull 0.093 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 13*2.0 1*0.6
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 13*2.0 1*0.6 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 2
Maximum reciprocal spacing0.29410 Å−1
View exact KPOINTS
pymatgen with grid density = 1064 / 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 |
| Cu | PAW_PBE Cu_pv 06Sep2000 | 17.000 | 368.605 |