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SmFe16
Binary
Featured
Overview
Magnetic flux density1.724T
Magnetization density0.148μB Å−3
Total spin moment31.557μB cell−1
MP-reference hull distance0.043eV atom−1
Cell volume213.310Å3
Number of atoms17atoms
Chemical system Sm-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe16Sm
a, b, c3.999, 3.999, 13.340 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume213.310 Å3
Volume per atom12.548 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1a | 1 | 4/mmm |
| Fe1 | Fe | 2g | 2 | 4mm |
| Fe2 | Fe | 1b | 1 | 4/mmm |
| Fe3 | Fe | 4i | 4 | 2mm. |
| Fe4 | Fe | 4i | 4 | 2mm. |
| Fe5 | Fe | 2h | 2 | 4mm |
| Fe6 | Fe | 1d | 1 | 4/mmm |
| Fe7 | Fe | 2h | 2 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment31.557 μB cell−1
Moment per atom1.856 μB atom−1
Magnetization density0.148 μB Å−3
μ0M1.724 T
PAW-sphere total31.931 μB cell−1
Interstitial remainder-0.374 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.122 μB
Transition-metal sublattice32.053 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 1 | -0.122 | -0.122 | -0.122 to -0.122 |
| Fe | 16 | 32.053 | 2.003 | 0.319 to 2.341 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.013 | -0.009 | -0.100 | -0.122 |
| 2 | Fe | g | -0.006 | -0.039 | 2.373 | 2.328 |
| 3 | Fe | b | -0.004 | -0.043 | 2.240 | 2.193 |
| 4 | Fe | i | -0.005 | -0.041 | 2.250 | 2.204 |
| 5 | Fe | i | -0.005 | -0.041 | 2.250 | 2.204 |
| 6 | Fe | i | 0.005 | -0.022 | 2.295 | 2.279 |
| 7 | Fe | h | -0.013 | -0.034 | 0.366 | 0.319 |
| 8 | Fe | i | 0.005 | -0.022 | 2.295 | 2.279 |
| 9 | Fe | i | 0.005 | -0.021 | 2.289 | 2.273 |
| 10 | Fe | d | -0.004 | -0.044 | 2.171 | 2.123 |
| 11 | Fe | i | 0.005 | -0.021 | 2.289 | 2.273 |
| 12 | Fe | h | -0.001 | -0.037 | 2.290 | 2.252 |
| 13 | Fe | g | -0.006 | -0.039 | 2.386 | 2.341 |
| 14 | Fe | i | -0.005 | -0.041 | 2.241 | 2.195 |
| 15 | Fe | i | -0.005 | -0.041 | 2.241 | 2.195 |
| 16 | Fe | h | -0.001 | -0.037 | 2.302 | 2.264 |
| 17 | Fe | h | -0.012 | -0.034 | 0.377 | 0.331 |
Convex Hull: Sm-Fe
Energy above hull 0.043 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 MAGMOM17*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 = 17*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 spacing0.47101 Å−1
View exact KPOINTS
pymatgen with grid density = 1259 / 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 |