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SmFe12
Binary
Featured
Overview
Magnetic flux density1.625T
Magnetization density0.139μB Å−3
Total spin moment23.262μB cell−1
MP-reference hull distance0.058eV atom−1
Cell volume166.930Å3
Number of atoms13atoms
Chemical system Sm-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe12Sm
a, b, c4.003, 4.003, 10.418 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume166.930 Å3
Volume per atom12.841 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1a | 1 | 4/mmm |
| Fe1 | Fe | 2h | 2 | 4mm |
| Fe2 | Fe | 4i | 4 | 2mm. |
| Fe3 | Fe | 2h | 2 | 4mm |
| Fe4 | Fe | 2e | 2 | mmm. |
| Fe5 | Fe | 2g | 2 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment23.262 μB cell−1
Moment per atom1.789 μB atom−1
Magnetization density0.139 μB Å−3
μ0M1.625 T
PAW-sphere total23.508 μB cell−1
Interstitial remainder-0.246 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.108 μB
Transition-metal sublattice23.616 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 1 | -0.108 | -0.108 | -0.108 to -0.108 |
| Fe | 12 | 23.616 | 1.968 | 0.377 to 2.394 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.013 | -0.009 | -0.087 | -0.108 |
| 2 | Fe | h | -0.014 | -0.033 | 0.423 | 0.377 |
| 3 | Fe | h | -0.014 | -0.033 | 0.423 | 0.377 |
| 4 | Fe | i | 0.005 | -0.018 | 2.250 | 2.237 |
| 5 | Fe | i | 0.005 | -0.018 | 2.250 | 2.237 |
| 6 | Fe | i | 0.005 | -0.018 | 2.250 | 2.237 |
| 7 | Fe | i | 0.005 | -0.018 | 2.250 | 2.237 |
| 8 | Fe | h | -0.001 | -0.033 | 2.305 | 2.272 |
| 9 | Fe | h | -0.001 | -0.033 | 2.305 | 2.272 |
| 10 | Fe | e | -0.004 | -0.036 | 2.331 | 2.291 |
| 11 | Fe | g | -0.005 | -0.036 | 2.435 | 2.394 |
| 12 | Fe | g | -0.005 | -0.036 | 2.435 | 2.394 |
| 13 | Fe | e | -0.004 | -0.036 | 2.331 | 2.291 |
Convex Hull: Sm-Fe
Energy above hull 0.058 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 MAGMOM13*5.0
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 = 13*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeMonkhorst
Mesh6 × 6 × 2
Maximum reciprocal spacing0.30156 Å−1
View exact KPOINTS
pymatgen with grid density = 1198 / 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 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |