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SmCo6
Binary
Overview
Magnetic flux density1.144T
Magnetization density0.098μB Å−3
Total spin moment18.316μB cell−1
MP-reference hull distance0.084eV atom−1
Cell volume186.470Å3
Number of atoms14atoms
Chemical system Sm-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo12Sm2
a, b, c4.775, 8.836, 5.025 Å
α, β, γ90.000, 118.396, 90.000°
Cell volume186.470 Å3
Volume per atom13.319 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI14
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2a | 2 | 4/mmm |
| Co1 | Co | 4h | 4 | m.2m |
| Co2 | Co | 4h | 4 | m.2m |
| Co3 | Co | 4d | 4 | -4m2 |
Prototype Relationship
Cell Magnetization
Total spin moment18.316 μB cell−1
Moment per atom1.308 μB atom−1
Magnetization density0.098 μB Å−3
μ0M1.144 T
PAW-sphere total18.798 μB cell−1
Interstitial remainder-0.482 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.378 μB
Transition-metal sublattice19.176 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | -0.378 | -0.189 | -0.189 to -0.189 |
| Co | 12 | 19.176 | 1.598 | 1.555 to 1.679 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.016 | -0.010 | -0.164 | -0.189 |
| 2 | Sm | a | -0.016 | -0.010 | -0.164 | -0.189 |
| 3 | Co | h | 0.003 | -0.044 | 1.600 | 1.560 |
| 4 | Co | h | 0.003 | -0.044 | 1.600 | 1.560 |
| 5 | Co | h | 0.003 | -0.044 | 1.600 | 1.560 |
| 6 | Co | h | 0.003 | -0.044 | 1.600 | 1.560 |
| 7 | Co | h | 0.003 | -0.044 | 1.596 | 1.555 |
| 8 | Co | h | 0.003 | -0.044 | 1.596 | 1.555 |
| 9 | Co | h | 0.003 | -0.044 | 1.596 | 1.555 |
| 10 | Co | h | 0.003 | -0.044 | 1.596 | 1.555 |
| 11 | Co | d | -0.008 | -0.037 | 1.723 | 1.679 |
| 12 | Co | d | -0.008 | -0.037 | 1.723 | 1.679 |
| 13 | Co | d | -0.008 | -0.037 | 1.723 | 1.679 |
| 14 | Co | d | -0.008 | -0.037 | 1.723 | 1.679 |
Convex Hull: Sm-Co
Energy above hull 0.084 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 MAGMOM2*5.0 12*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 = 2*5.0 12*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 3 × 5
Maximum reciprocal spacing0.29919 Å−1
View exact KPOINTS
pymatgen with grid density = 1221 / number of atoms 0 Gamma 5 3 5
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 |