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SmFe16
Binary
Featured
Overview
Magnetic flux density1.759T
Magnetization density0.151μB Å−3
Total spin moment64.478μB cell−1
MP-reference hull distance0.042eV atom−1
Cell volume427.320Å3
Number of atoms34atoms
Chemical system Sm-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe32Sm2
a, b, c4.010, 4.010, 26.571 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume427.320 Å3
Volume per atom12.568 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI34
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2a | 2 | 4/mmm |
| Fe1 | Fe | 8g | 8 | 2mm. |
| Fe2 | Fe | 4e | 4 | 4mm |
| Fe3 | Fe | 8g | 8 | 2mm. |
| Fe4 | Fe | 4e | 4 | 4mm |
| Fe5 | Fe | 4e | 4 | 4mm |
| Fe6 | Fe | 4e | 4 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment64.478 μB cell−1
Moment per atom1.896 μB atom−1
Magnetization density0.151 μB Å−3
μ0M1.759 T
PAW-sphere total65.100 μB cell−1
Interstitial remainder-0.622 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.232 μB
Transition-metal sublattice65.332 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | -0.232 | -0.116 | -0.116 to -0.116 |
| Fe | 32 | 65.332 | 2.042 | 0.447 to 2.390 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.012 | -0.007 | -0.098 | -0.116 |
| 2 | Sm | a | -0.012 | -0.007 | -0.098 | -0.116 |
| 3 | Fe | g | 0.005 | -0.017 | 2.266 | 2.254 |
| 4 | Fe | g | 0.005 | -0.017 | 2.266 | 2.254 |
| 5 | Fe | g | 0.005 | -0.017 | 2.266 | 2.254 |
| 6 | Fe | g | 0.005 | -0.017 | 2.266 | 2.254 |
| 7 | Fe | g | 0.005 | -0.017 | 2.266 | 2.254 |
| 8 | Fe | g | 0.005 | -0.017 | 2.266 | 2.254 |
| 9 | Fe | g | 0.005 | -0.017 | 2.266 | 2.254 |
| 10 | Fe | g | 0.005 | -0.017 | 2.266 | 2.254 |
| 11 | Fe | e | -0.012 | -0.029 | 0.488 | 0.447 |
| 12 | Fe | e | -0.012 | -0.029 | 0.488 | 0.447 |
| 13 | Fe | e | -0.012 | -0.029 | 0.488 | 0.447 |
| 14 | Fe | e | -0.012 | -0.029 | 0.488 | 0.447 |
| 15 | Fe | g | -0.005 | -0.041 | 2.287 | 2.242 |
| 16 | Fe | g | -0.005 | -0.041 | 2.287 | 2.242 |
| 17 | Fe | g | -0.005 | -0.041 | 2.287 | 2.242 |
| 18 | Fe | g | -0.005 | -0.041 | 2.287 | 2.242 |
| 19 | Fe | e | -0.005 | -0.037 | 2.432 | 2.390 |
| 20 | Fe | e | -0.005 | -0.037 | 2.432 | 2.390 |
| 21 | Fe | g | -0.005 | -0.041 | 2.287 | 2.242 |
| 22 | Fe | g | -0.005 | -0.041 | 2.287 | 2.242 |
| 23 | Fe | g | -0.005 | -0.041 | 2.287 | 2.242 |
| 24 | Fe | g | -0.005 | -0.041 | 2.287 | 2.242 |
| 25 | Fe | e | -0.005 | -0.037 | 2.432 | 2.390 |
| 26 | Fe | e | -0.005 | -0.037 | 2.432 | 2.390 |
| 27 | Fe | e | -0.004 | -0.042 | 2.263 | 2.217 |
| 28 | Fe | e | -0.004 | -0.042 | 2.263 | 2.217 |
| 29 | Fe | e | -0.004 | -0.042 | 2.263 | 2.217 |
| 30 | Fe | e | -0.004 | -0.042 | 2.263 | 2.217 |
| 31 | Fe | e | -0.001 | -0.034 | 2.322 | 2.287 |
| 32 | Fe | e | -0.001 | -0.034 | 2.322 | 2.287 |
| 33 | Fe | e | -0.001 | -0.034 | 2.322 | 2.287 |
| 34 | Fe | e | -0.001 | -0.034 | 2.322 | 2.287 |
Convex Hull: Sm-Fe
Energy above hull 0.042 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 MAGMOM34*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 = 34*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 1
Maximum reciprocal spacing0.26113 Å−1
View exact KPOINTS
pymatgen with grid density = 1232 / number of atoms 0 Gamma 6 6 1
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 |