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SmCo3
Binary
Featured
Overview
Magnetic flux density0.668T
Magnetization density0.057μB Å−3
Total spin moment30.818μB cell−1
MP-reference hull distance0.007eV atom−1
Cell volume538.080Å3
Number of atoms36atoms
Chemical system Sm-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo27Sm9
a, b, c5.015, 5.015, 24.708 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume538.080 Å3
Volume per atom14.947 Å3 atom−1
Formula units, Z9
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 | 6c | 6 | 3m |
| Sm2 | Sm | 3a | 3 | -3m |
| Co1 | Co | 18h | 18 | .m |
| Co2 | Co | 6c | 6 | 3m |
| Co3 | Co | 3b | 3 | -3m |
Prototype Relationship
Parent space groupR-3m (No. 166)
AFLOW ANRL labelAB3_hR12_166_ac_bch-001
Cell Magnetization
Total spin moment30.818 μB cell−1
Moment per atom0.856 μB atom−1
Magnetization density0.057 μB Å−3
μ0M0.668 T
PAW-sphere total32.967 μB cell−1
Interstitial remainder-2.149 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-2.226 μB
Transition-metal sublattice35.193 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 9 | -2.226 | -0.247 | -0.267 to -0.208 |
| Co | 27 | 35.193 | 1.303 | 1.129 to 1.473 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | c | -0.017 | -0.027 | -0.223 | -0.267 |
| 2 | Sm | a | -0.010 | -0.022 | -0.176 | -0.208 |
| 3 | Sm | a | -0.010 | -0.022 | -0.176 | -0.208 |
| 4 | Sm | a | -0.010 | -0.022 | -0.176 | -0.208 |
| 5 | Sm | c | -0.017 | -0.027 | -0.223 | -0.267 |
| 6 | Sm | c | -0.017 | -0.027 | -0.223 | -0.267 |
| 7 | Sm | c | -0.017 | -0.027 | -0.223 | -0.267 |
| 8 | Sm | c | -0.017 | -0.027 | -0.223 | -0.267 |
| 9 | Sm | c | -0.017 | -0.027 | -0.223 | -0.267 |
| 10 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 11 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 12 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 13 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 14 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 15 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 16 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 17 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 18 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 19 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 20 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 21 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 22 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 23 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 24 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 25 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 26 | Co | c | 0.004 | -0.037 | 1.506 | 1.473 |
| 27 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 28 | Co | h | -0.007 | -0.036 | 1.318 | 1.276 |
| 29 | Co | c | 0.004 | -0.037 | 1.506 | 1.473 |
| 30 | Co | c | 0.004 | -0.037 | 1.506 | 1.473 |
| 31 | Co | c | 0.004 | -0.037 | 1.506 | 1.473 |
| 32 | Co | c | 0.004 | -0.037 | 1.506 | 1.473 |
| 33 | Co | c | 0.004 | -0.037 | 1.506 | 1.473 |
| 34 | Co | b | -0.005 | -0.047 | 1.182 | 1.129 |
| 35 | Co | b | -0.005 | -0.047 | 1.182 | 1.129 |
| 36 | Co | b | -0.005 | -0.047 | 1.182 | 1.129 |
Convex Hull: Sm-Co
Energy above hull 0.007 eV/atom
Reference set 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 MAGMOM9*5.0 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 = 9*5.0 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 spacing0.28936 Å−1
View exact KPOINTS
pymatgen with grid density = 1043 / 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 |