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YFe7V
Ternary
Overview
Magnetic flux density1.041T
Magnetization density0.089μB Å−3
Total spin moment21.785μB cell−1
MP-reference hull distance0.077eV atom−1
Cell volume243.870Å3
Number of atoms18atoms
Chemical system Y-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe14V2Y2
a, b, c3.997, 3.997, 15.263 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume243.870 Å3
Volume per atom13.548 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4mm (No. 107)
Crystal systemTetragonal
Point group4mm
Hall symbolI 4 -2
Pearson symboltI18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2a | 2 | 4mm |
| V1 | V | 2a | 2 | 4mm |
| Fe1 | Fe | 4b | 4 | 2mm. |
| Fe2 | Fe | 2a | 2 | 4mm |
| Fe3 | Fe | 4b | 4 | 2mm. |
| Fe4 | Fe | 2a | 2 | 4mm |
| Fe5 | Fe | 2a | 2 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment21.785 μB cell−1
Moment per atom1.210 μB atom−1
Magnetization density0.089 μB Å−3
μ0M1.041 T
PAW-sphere total22.452 μB cell−1
Interstitial remainder-0.667 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.388 μB
Transition-metal sublattice22.840 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.388 | -0.194 | -0.194 to -0.194 |
| V | 2 | -2.240 | -1.120 | -1.120 to -1.120 |
| Fe | 14 | 25.080 | 1.791 | 0.983 to 2.187 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.013 | -0.037 | -0.144 | -0.194 |
| 2 | Y | a | -0.013 | -0.037 | -0.144 | -0.194 |
| 3 | V | a | -0.031 | -0.051 | -1.038 | -1.120 |
| 4 | V | a | -0.031 | -0.051 | -1.038 | -1.120 |
| 5 | Fe | b | 0.005 | -0.022 | 2.149 | 2.132 |
| 6 | Fe | b | 0.005 | -0.022 | 2.149 | 2.132 |
| 7 | Fe | b | 0.005 | -0.022 | 2.149 | 2.132 |
| 8 | Fe | b | 0.005 | -0.022 | 2.149 | 2.132 |
| 9 | Fe | a | -0.008 | -0.037 | 1.028 | 0.983 |
| 10 | Fe | a | -0.008 | -0.037 | 1.028 | 0.983 |
| 11 | Fe | b | 0.006 | -0.025 | 1.826 | 1.807 |
| 12 | Fe | b | 0.006 | -0.025 | 1.826 | 1.807 |
| 13 | Fe | b | 0.006 | -0.025 | 1.826 | 1.807 |
| 14 | Fe | b | 0.006 | -0.025 | 1.826 | 1.807 |
| 15 | Fe | a | 0.005 | -0.016 | 2.199 | 2.187 |
| 16 | Fe | a | 0.005 | -0.016 | 2.199 | 2.187 |
| 17 | Fe | a | 0.006 | -0.040 | 1.527 | 1.492 |
| 18 | Fe | a | 0.006 | -0.040 | 1.527 | 1.492 |
Convex Hull: Y-Fe-V
Energy above hull 0.077 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 MAGMOM2*0.6 16*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 = 2*0.6 16*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 × 1
Maximum reciprocal spacing0.41166 Å−1
View exact KPOINTS
pymatgen with grid density = 1216 / 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 |