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YFe7V
Ternary
Overview
Magnetic flux density0.998T
Magnetization density0.086μB Å−3
Total spin moment10.384μB cell−1
MP-reference hull distance0.066eV atom−1
Cell volume121.300Å3
Number of atoms9atoms
Chemical system Y-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe7VY
a, b, c3.993, 3.993, 7.609 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume121.300 Å3
Volume per atom13.478 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP9
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | 4/mmm |
| V1 | V | 1b | 1 | 4/mmm |
| Fe1 | Fe | 1d | 1 | 4/mmm |
| Fe2 | Fe | 4i | 4 | 2mm. |
| Fe3 | Fe | 2h | 2 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment10.384 μB cell−1
Moment per atom1.154 μB atom−1
Magnetization density0.086 μB Å−3
μ0M0.998 T
PAW-sphere total10.699 μB cell−1
Interstitial remainder-0.315 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.191 μB
Transition-metal sublattice10.890 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.191 | -0.191 | -0.191 to -0.191 |
| V | 1 | -1.171 | -1.171 | -1.171 to -1.171 |
| Fe | 7 | 12.061 | 1.723 | 1.023 to 2.135 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.010 | -0.038 | -0.142 | -0.191 |
| 2 | V | b | -0.034 | -0.055 | -1.082 | -1.171 |
| 3 | Fe | d | 0.009 | -0.004 | 2.129 | 2.135 |
| 4 | Fe | i | 0.009 | -0.022 | 1.983 | 1.970 |
| 5 | Fe | i | 0.009 | -0.022 | 1.983 | 1.970 |
| 6 | Fe | i | 0.009 | -0.022 | 1.983 | 1.970 |
| 7 | Fe | i | 0.009 | -0.022 | 1.983 | 1.970 |
| 8 | Fe | h | -0.008 | -0.037 | 1.067 | 1.023 |
| 9 | Fe | h | -0.008 | -0.037 | 1.067 | 1.023 |
Convex Hull: Y-Fe-V
Energy above hull 0.066 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
PrecisionAccurate
Electronic convergence1e-05 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM1*0.6 8*5.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = Normal EDIFF = 1e-05 EDIFFG = -0.01 ENCUT = 520.0 IBRION = 1 ISIF = 3 ISMEAR = 1 ISPIN = 2 LAECHG = False LASPH = True LCHARG = False LMAXMIX = 4 LORBIT = 11 LREAL = Auto LWAVE = False MAGMOM = 1*0.6 8*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 3
Maximum reciprocal spacing0.27524 Å−1
View exact KPOINTS
pymatgen with grid density = 1169 / number of atoms 0 Gamma 6 6 3
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| V | PAW_PBE V_pv 07Sep2000 | 11.000 | 263.675 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |