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SmFe15V
Ternary
Overview
Magnetic flux density1.516T
Magnetization density0.130μB Å−3
Total spin moment28.212μB cell−1
MP-reference hull distance0.036eV atom−1
Cell volume216.890Å3
Number of atoms17atoms
Chemical system Sm-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe15SmV
a, b, c4.028, 4.028, 13.365 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume216.890 Å3
Volume per atom12.758 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 | 1d | 1 | 4/mmm |
| V1 | V | 1c | 1 | 4/mmm |
| Fe1 | Fe | 2g | 2 | 4mm |
| Fe2 | Fe | 2g | 2 | 4mm |
| Fe3 | Fe | 4i | 4 | 2mm. |
| Fe4 | Fe | 4i | 4 | 2mm. |
| Fe5 | Fe | 2h | 2 | 4mm |
| Fe6 | Fe | 1a | 1 | 4/mmm |
Prototype Relationship
Cell Magnetization
Total spin moment28.212 μB cell−1
Moment per atom1.660 μB atom−1
Magnetization density0.130 μB Å−3
μ0M1.516 T
PAW-sphere total28.726 μB cell−1
Interstitial remainder-0.514 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.122 μB
Transition-metal sublattice28.848 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 |
| V | 1 | -1.285 | -1.285 | -1.285 to -1.285 |
| Fe | 15 | 30.133 | 2.009 | 0.354 to 2.464 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | d | -0.013 | -0.007 | -0.102 | -0.122 |
| 2 | V | c | -0.032 | -0.065 | -1.188 | -1.285 |
| 3 | Fe | g | -0.010 | -0.034 | 0.405 | 0.361 |
| 4 | Fe | g | 0.000 | -0.035 | 2.383 | 2.349 |
| 5 | Fe | i | 0.005 | -0.021 | 2.318 | 2.302 |
| 6 | Fe | i | -0.001 | -0.043 | 2.149 | 2.105 |
| 7 | Fe | i | 0.005 | -0.021 | 2.318 | 2.302 |
| 8 | Fe | i | -0.001 | -0.043 | 2.149 | 2.105 |
| 9 | Fe | g | -0.010 | -0.034 | 0.398 | 0.354 |
| 10 | Fe | i | -0.001 | -0.043 | 2.150 | 2.106 |
| 11 | Fe | i | 0.005 | -0.021 | 2.317 | 2.301 |
| 12 | Fe | i | 0.005 | -0.021 | 2.317 | 2.301 |
| 13 | Fe | h | -0.004 | -0.041 | 2.509 | 2.464 |
| 14 | Fe | g | 0.000 | -0.035 | 2.389 | 2.354 |
| 15 | Fe | i | -0.001 | -0.043 | 2.150 | 2.106 |
| 16 | Fe | a | 0.008 | -0.032 | 2.189 | 2.165 |
| 17 | Fe | h | -0.004 | -0.041 | 2.503 | 2.458 |
Convex Hull: Sm-Fe-V
Energy above hull 0.036 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 spacing0.47013 Å−1
View exact KPOINTS
pymatgen with grid density = 1258 / 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 |
| V | PAW_PBE V_pv 07Sep2000 | 11.000 | 263.675 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |