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YFe11V
Ternary
Overview
Magnetic flux density1.301T
Magnetization density0.112μB Å−3
Total spin moment18.649μB cell−1
MP-reference hull distance0.046eV atom−1
Cell volume167.050Å3
Number of atoms13atoms
Chemical system Y-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe11VY
a, b, c4.009, 4.009, 10.394 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume167.050 Å3
Volume per atom12.850 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4mm (No. 99)
Crystal systemTetragonal
Point group4mm
Hall symbolP 4 -2
Pearson symboltP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | 4mm |
| V1 | V | 1b | 1 | 4mm |
| Fe1 | Fe | 2c | 2 | 2mm. |
| Fe2 | Fe | 1a | 1 | 4mm |
| Fe3 | Fe | 1a | 1 | 4mm |
| Fe4 | Fe | 1a | 1 | 4mm |
| Fe5 | Fe | 2c | 2 | 2mm. |
| Fe6 | Fe | 1b | 1 | 4mm |
| Fe7 | Fe | 2c | 2 | 2mm. |
| Fe8 | Fe | 1a | 1 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment18.649 μB cell−1
Moment per atom1.435 μB atom−1
Magnetization density0.112 μB Å−3
μ0M1.301 T
PAW-sphere total18.985 μB cell−1
Interstitial remainder-0.336 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.115 μB
Transition-metal sublattice19.100 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.115 | -0.115 | -0.115 to -0.115 |
| V | 1 | -1.191 | -1.191 | -1.191 to -1.191 |
| Fe | 11 | 20.291 | 1.845 | 0.250 to 2.450 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.011 | -0.027 | -0.077 | -0.115 |
| 2 | V | b | -0.031 | -0.056 | -1.104 | -1.191 |
| 3 | Fe | c | 0.008 | -0.021 | 1.886 | 1.873 |
| 4 | Fe | c | 0.008 | -0.021 | 1.886 | 1.873 |
| 5 | Fe | a | 0.003 | -0.034 | 2.381 | 2.350 |
| 6 | Fe | a | -0.009 | -0.030 | 0.721 | 0.682 |
| 7 | Fe | a | 0.009 | -0.015 | 2.111 | 2.105 |
| 8 | Fe | c | 0.005 | -0.020 | 2.260 | 2.245 |
| 9 | Fe | c | 0.005 | -0.020 | 2.260 | 2.245 |
| 10 | Fe | b | -0.002 | -0.037 | 2.489 | 2.450 |
| 11 | Fe | c | 0.001 | -0.034 | 2.142 | 2.109 |
| 12 | Fe | c | 0.001 | -0.034 | 2.142 | 2.109 |
| 13 | Fe | a | -0.015 | -0.043 | 0.308 | 0.250 |
Convex Hull: Y-Fe-V
Energy above hull 0.046 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 12*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 12*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeMonkhorst
Mesh6 × 6 × 2
Maximum reciprocal spacing0.30225 Å−1
View exact KPOINTS
pymatgen with grid density = 1217 / number of atoms 0 Monkhorst 6 6 2
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 |