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SmCo13
Binary
Overview
Magnetic flux density1.366T
Magnetization density0.117μB Å−3
Total spin moment40.858μB cell−1
MP-reference hull distance0.071eV atom−1
Cell volume348.710Å3
Number of atoms28atoms
Chemical system Sm-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo26Sm2
a, b, c9.676, 7.952, 5.512 Å
α, β, γ90.000, 124.703, 90.000°
Cell volume348.710 Å3
Volume per atom12.454 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI-4m2 (No. 119)
Crystal systemTetragonal
Point group-42m
Hall symbolI -4 -2
Pearson symboltI28
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2c | 2 | -4m2 |
| Co1 | Co | 8g | 8 | ..2 |
| Co2 | Co | 8i | 8 | .m. |
| Co3 | Co | 8i | 8 | .m. |
| Co4 | Co | 2a | 2 | -4m2 |
Prototype Relationship
Cell Magnetization
Total spin moment40.858 μB cell−1
Moment per atom1.459 μB atom−1
Magnetization density0.117 μB Å−3
μ0M1.366 T
PAW-sphere total41.702 μB cell−1
Interstitial remainder-0.844 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.492 μB
Transition-metal sublattice42.194 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | -0.492 | -0.246 | -0.246 to -0.246 |
| Co | 26 | 42.194 | 1.623 | 1.533 to 1.687 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | c | -0.012 | -0.022 | -0.211 | -0.246 |
| 2 | Sm | c | -0.012 | -0.022 | -0.211 | -0.246 |
| 3 | Co | g | -0.007 | -0.046 | 1.713 | 1.659 |
| 4 | Co | g | -0.007 | -0.046 | 1.713 | 1.659 |
| 5 | Co | g | -0.007 | -0.046 | 1.713 | 1.659 |
| 6 | Co | g | -0.007 | -0.046 | 1.713 | 1.659 |
| 7 | Co | i | -0.010 | -0.050 | 1.601 | 1.542 |
| 8 | Co | i | -0.010 | -0.050 | 1.601 | 1.542 |
| 9 | Co | i | -0.007 | -0.043 | 1.735 | 1.685 |
| 10 | Co | i | -0.007 | -0.043 | 1.735 | 1.685 |
| 11 | Co | i | -0.006 | -0.044 | 1.738 | 1.687 |
| 12 | Co | i | -0.006 | -0.044 | 1.738 | 1.687 |
| 13 | Co | i | -0.007 | -0.043 | 1.735 | 1.685 |
| 14 | Co | i | -0.007 | -0.043 | 1.735 | 1.685 |
| 15 | Co | i | -0.006 | -0.044 | 1.731 | 1.681 |
| 16 | Co | i | -0.006 | -0.044 | 1.731 | 1.681 |
| 17 | Co | i | -0.009 | -0.051 | 1.594 | 1.535 |
| 18 | Co | i | -0.009 | -0.051 | 1.594 | 1.535 |
| 19 | Co | g | -0.007 | -0.045 | 1.703 | 1.651 |
| 20 | Co | g | -0.007 | -0.045 | 1.703 | 1.651 |
| 21 | Co | i | -0.009 | -0.051 | 1.594 | 1.535 |
| 22 | Co | i | -0.009 | -0.051 | 1.594 | 1.535 |
| 23 | Co | i | -0.009 | -0.050 | 1.592 | 1.533 |
| 24 | Co | i | -0.009 | -0.050 | 1.592 | 1.533 |
| 25 | Co | g | -0.007 | -0.045 | 1.703 | 1.651 |
| 26 | Co | g | -0.007 | -0.045 | 1.703 | 1.651 |
| 27 | Co | a | -0.009 | -0.053 | 1.656 | 1.594 |
| 28 | Co | a | -0.009 | -0.053 | 1.656 | 1.594 |
Convex Hull: Sm-Co
Energy above hull 0.071 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 26*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 26*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh2 × 3 × 5
Maximum reciprocal spacing0.39495 Å−1
View exact KPOINTS
pymatgen with grid density = 1344 / number of atoms 0 Gamma 2 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 |