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YFe14V2
Ternary
Overview
Magnetic flux density1.327T
Magnetization density0.114μB Å−3
Total spin moment24.279μB cell−1
MP-reference hull distance0.033eV atom−1
Cell volume213.150Å3
Number of atoms17atoms
Chemical system Y-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe14V2Y
a, b, c4.007, 4.007, 13.277 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume213.150 Å3
Volume per atom12.538 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4mm (No. 99)
Crystal systemTetragonal
Point group4mm
Hall symbolP 4 -2
Pearson symboltP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | 4mm |
| V1 | V | 1a | 1 | 4mm |
| V2 | V | 1b | 1 | 4mm |
| Fe1 | Fe | 2c | 2 | 2mm. |
| Fe2 | Fe | 2c | 2 | 2mm. |
| Fe3 | Fe | 1a | 1 | 4mm |
| Fe4 | Fe | 2c | 2 | 2mm. |
| Fe5 | Fe | 2c | 2 | 2mm. |
| Fe6 | Fe | 1b | 1 | 4mm |
| Fe7 | Fe | 1a | 1 | 4mm |
| Fe8 | Fe | 1a | 1 | 4mm |
| Fe9 | Fe | 1b | 1 | 4mm |
| Fe10 | Fe | 1a | 1 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment24.279 μB cell−1
Moment per atom1.428 μB atom−1
Magnetization density0.114 μB Å−3
μ0M1.327 T
PAW-sphere total24.815 μB cell−1
Interstitial remainder-0.536 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.171 μB
Transition-metal sublattice24.986 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.171 | -0.171 | -0.171 to -0.171 |
| V | 2 | -2.085 | -1.042 | -1.070 to -1.015 |
| Fe | 14 | 27.071 | 1.934 | 0.691 to 2.448 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.011 | -0.029 | -0.131 | -0.171 |
| 2 | V | a | -0.026 | -0.056 | -0.933 | -1.015 |
| 3 | V | b | -0.029 | -0.052 | -0.989 | -1.070 |
| 4 | Fe | c | 0.006 | -0.024 | 1.791 | 1.773 |
| 5 | Fe | c | 0.006 | -0.024 | 1.791 | 1.773 |
| 6 | Fe | c | 0.007 | -0.031 | 1.970 | 1.945 |
| 7 | Fe | a | 0.013 | -0.014 | 2.291 | 2.290 |
| 8 | Fe | c | 0.007 | -0.031 | 1.970 | 1.945 |
| 9 | Fe | c | 0.004 | -0.023 | 2.247 | 2.228 |
| 10 | Fe | c | -0.001 | -0.037 | 2.078 | 2.040 |
| 11 | Fe | c | 0.004 | -0.023 | 2.247 | 2.228 |
| 12 | Fe | b | 0.010 | -0.026 | 2.263 | 2.246 |
| 13 | Fe | a | -0.012 | -0.038 | 0.741 | 0.691 |
| 14 | Fe | a | 0.006 | -0.035 | 2.478 | 2.448 |
| 15 | Fe | c | -0.001 | -0.037 | 2.078 | 2.040 |
| 16 | Fe | b | -0.003 | -0.036 | 2.465 | 2.425 |
| 17 | Fe | a | -0.006 | -0.029 | 1.034 | 0.999 |
Convex Hull: Y-Fe-V
Energy above hull 0.033 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 MAGMOM1*0.6 16*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 = 4 LORBIT = 11 LREAL = Auto LWAVE = False MAGMOM = 1*0.6 16*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 1
Maximum reciprocal spacing0.47324 Å−1
View exact KPOINTS
pymatgen with grid density = 1278 / number of atoms 0 Gamma 6 6 1
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 |