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Y2Fe9V
Ternary
Overview
Magnetic flux density1.062T
Magnetization density0.091μB Å−3
Total spin moment15.938μB cell−1
MP-reference hull distance0.048eV atom−1
Cell volume175.000Å3
Number of atoms12atoms
Chemical system Y-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe9VY2
a, b, c5.054, 5.054, 7.910 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume175.000 Å3
Volume per atom14.583 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP6
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1d | 1 | -6m2 |
| Y2 | Y | 1c | 1 | -6m2 |
| V1 | V | 1e | 1 | -6m2 |
| Fe1 | Fe | 6n | 6 | .m. |
| Fe2 | Fe | 1b | 1 | -6m2 |
| Fe3 | Fe | 1f | 1 | -6m2 |
| Fe4 | Fe | 1a | 1 | -6m2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment15.938 μB cell−1
Moment per atom1.328 μB atom−1
Magnetization density0.091 μB Å−3
μ0M1.062 T
PAW-sphere total16.711 μB cell−1
Interstitial remainder-0.773 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.582 μB
Transition-metal sublattice17.293 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.582 | -0.291 | -0.310 to -0.272 |
| V | 1 | -1.421 | -1.421 | -1.421 to -1.421 |
| Fe | 9 | 18.714 | 2.079 | 1.974 to 2.374 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | d | -0.023 | -0.063 | -0.186 | -0.272 |
| 2 | Y | c | -0.020 | -0.077 | -0.213 | -0.310 |
| 3 | V | e | -0.039 | -0.061 | -1.321 | -1.421 |
| 4 | Fe | n | 0.005 | -0.028 | 2.050 | 2.028 |
| 5 | Fe | n | 0.005 | -0.028 | 2.050 | 2.028 |
| 6 | Fe | n | 0.005 | -0.028 | 2.050 | 2.028 |
| 7 | Fe | n | 0.005 | -0.028 | 2.050 | 2.028 |
| 8 | Fe | n | 0.005 | -0.028 | 2.050 | 2.028 |
| 9 | Fe | b | 0.011 | -0.047 | 2.410 | 2.374 |
| 10 | Fe | n | 0.005 | -0.028 | 2.050 | 2.028 |
| 11 | Fe | f | 0.008 | -0.036 | 2.225 | 2.198 |
| 12 | Fe | a | 0.011 | -0.023 | 1.986 | 1.974 |
Convex Hull: Y-Fe-V
Energy above hull 0.048 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 10*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 10*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 3
Maximum reciprocal spacing0.28708 Å−1
View exact KPOINTS
pymatgen with grid density = 1073 / number of atoms 0 Gamma 5 5 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 |