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SmFe3
Binary
Overview
Magnetic flux density1.147T
Magnetization density0.098μB Å−3
Total spin moment18.425μB cell−1
MP-reference hull distance0.085eV atom−1
Cell volume187.260Å3
Number of atoms12atoms
Chemical system Sm-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe9Sm3
a, b, c5.079, 5.079, 7.259 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume187.260 Å3
Volume per atom15.605 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupP-4m2 (No. 115)
Crystal systemTetragonal
Point group-42m
Hall symbolP -4 -2
Pearson symboltP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2g | 2 | 2mm. |
| Sm2 | Sm | 1b | 1 | -4m2 |
| Fe1 | Fe | 4j | 4 | .m. |
| Fe2 | Fe | 4k | 4 | .m. |
| Fe3 | Fe | 1d | 1 | -4m2 |
Prototype Relationship
Cell Magnetization
Total spin moment18.425 μB cell−1
Moment per atom1.535 μB atom−1
Magnetization density0.098 μB Å−3
μ0M1.147 T
PAW-sphere total19.187 μB cell−1
Interstitial remainder-0.762 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.070 μB
Transition-metal sublattice20.257 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -1.070 | -0.357 | -0.402 to -0.334 |
| Fe | 9 | 20.257 | 2.251 | 2.158 to 2.945 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | g | -0.035 | -0.025 | -0.274 | -0.334 |
| 2 | Sm | b | -0.036 | -0.023 | -0.343 | -0.402 |
| 3 | Sm | g | -0.035 | -0.025 | -0.274 | -0.334 |
| 4 | Fe | j | 0.007 | -0.029 | 2.180 | 2.158 |
| 5 | Fe | j | 0.007 | -0.029 | 2.180 | 2.158 |
| 6 | Fe | j | 0.007 | -0.029 | 2.180 | 2.158 |
| 7 | Fe | j | 0.007 | -0.029 | 2.180 | 2.158 |
| 8 | Fe | k | 0.005 | -0.029 | 2.194 | 2.170 |
| 9 | Fe | k | 0.005 | -0.029 | 2.194 | 2.170 |
| 10 | Fe | k | 0.005 | -0.029 | 2.194 | 2.170 |
| 11 | Fe | k | 0.005 | -0.029 | 2.194 | 2.170 |
| 12 | Fe | d | 0.027 | -0.035 | 2.954 | 2.945 |
Convex Hull: Sm-Fe
Energy above hull 0.085 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 MAGMOM12*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 = 12*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh4 × 4 × 3
Maximum reciprocal spacing0.30926 Å−1
View exact KPOINTS
pymatgen with grid density = 984 / number of atoms 0 Gamma 4 4 3
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 |