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SmCo4
Binary
Overview
Magnetic flux density0.890T
Magnetization density0.076μB Å−3
Total spin moment11.565μB cell−1
MP-reference hull distance0.066eV atom−1
Cell volume151.430Å3
Number of atoms10atoms
Chemical system Sm-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo8Sm2
a, b, c3.968, 3.968, 9.617 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume151.430 Å3
Volume per atom15.143 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI10
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2b | 2 | 4/mmm |
| Co1 | Co | 4d | 4 | -4m2 |
| Co2 | Co | 4e | 4 | 4mm |
Prototype Relationship
Parent space groupI4/mmm (No. 139)
AFLOW ANRL labelA4B_tI10_139_de_a-001
Cell Magnetization
Total spin moment11.565 μB cell−1
Moment per atom1.156 μB atom−1
Magnetization density0.076 μB Å−3
μ0M0.890 T
PAW-sphere total12.030 μB cell−1
Interstitial remainder-0.465 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.378 μB
Transition-metal sublattice12.408 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 | 8 | 12.408 | 1.551 | 1.536 to 1.566 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | b | -0.010 | -0.018 | -0.161 | -0.189 |
| 2 | Sm | b | -0.010 | -0.018 | -0.161 | -0.189 |
| 3 | Co | d | -0.007 | -0.040 | 1.612 | 1.566 |
| 4 | Co | d | -0.007 | -0.040 | 1.612 | 1.566 |
| 5 | Co | d | -0.007 | -0.040 | 1.612 | 1.566 |
| 6 | Co | d | -0.007 | -0.040 | 1.612 | 1.566 |
| 7 | Co | e | -0.000 | -0.049 | 1.586 | 1.536 |
| 8 | Co | e | -0.000 | -0.049 | 1.586 | 1.536 |
| 9 | Co | e | -0.000 | -0.049 | 1.586 | 1.536 |
| 10 | Co | e | -0.000 | -0.049 | 1.586 | 1.536 |
Convex Hull: Sm-Co
Energy above hull 0.066 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 8*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 8*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeMonkhorst
Mesh6 × 6 × 2
Maximum reciprocal spacing0.32665 Å−1
View exact KPOINTS
pymatgen with grid density = 1132 / number of atoms 0 Monkhorst 6 6 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 |