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SmCo3
Binary
Overview
Magnetic flux density0.644T
Magnetization density0.055μB Å−3
Total spin moment11.304μB cell−1
MP-reference hull distance0.035eV atom−1
Cell volume204.550Å3
Number of atoms12atoms
Chemical system Sm-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo9Sm3
a, b, c4.035, 4.035, 14.509 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume204.550 Å3
Volume per atom17.046 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR-3m (No. 166)
Crystal systemTrigonal
Point group-3m
Hall symbol-R 3 2"
Pearson symbolhR4
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3a | 3 | -3m |
| Co1 | Co | 3b | 3 | -3m |
| Co2 | Co | 6c | 6 | 3m |
Prototype Relationship
Parent space groupR-3m (No. 166)
AFLOW ANRL labelA3B_hR4_166_ac_b-001
Cell Magnetization
Total spin moment11.304 μB cell−1
Moment per atom0.942 μB atom−1
Magnetization density0.055 μB Å−3
μ0M0.644 T
PAW-sphere total11.940 μB cell−1
Interstitial remainder-0.636 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.558 μB
Transition-metal sublattice12.498 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.558 | -0.186 | -0.186 to -0.186 |
| Co | 9 | 12.498 | 1.389 | 1.336 to 1.494 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.006 | -0.016 | -0.164 | -0.186 |
| 2 | Sm | a | -0.006 | -0.016 | -0.164 | -0.186 |
| 3 | Sm | a | -0.006 | -0.016 | -0.164 | -0.186 |
| 4 | Co | b | -0.000 | -0.040 | 1.534 | 1.494 |
| 5 | Co | c | -0.004 | -0.033 | 1.373 | 1.336 |
| 6 | Co | b | -0.000 | -0.040 | 1.534 | 1.494 |
| 7 | Co | b | -0.000 | -0.040 | 1.534 | 1.494 |
| 8 | Co | c | -0.004 | -0.033 | 1.373 | 1.336 |
| 9 | Co | c | -0.004 | -0.033 | 1.373 | 1.336 |
| 10 | Co | c | -0.004 | -0.033 | 1.373 | 1.336 |
| 11 | Co | c | -0.004 | -0.033 | 1.373 | 1.336 |
| 12 | Co | c | -0.004 | -0.033 | 1.373 | 1.336 |
Convex Hull: Sm-Co
Energy above hull 0.035 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 9*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 9*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 1
Maximum reciprocal spacing0.43306 Å−1
View exact KPOINTS
pymatgen with grid density = 945 / number of atoms 0 Gamma 6 6 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 |