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YFe11V
Ternary
Featured
Overview
Magnetic flux density1.581T
Magnetization density0.136μB Å−3
Total spin moment23.197μB cell−1
MP-reference hull distance0.095eV atom−1
Cell volume170.990Å3
Number of atoms13atoms
Chemical system Y-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe11VY
a, b, c4.835, 4.835, 8.446 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume170.990 Å3
Volume per atom13.153 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | -6m2 |
| V1 | V | 1c | 1 | -6m2 |
| Fe1 | Fe | 6n | 6 | .m. |
| Fe2 | Fe | 2g | 2 | 3m. |
| Fe3 | Fe | 1e | 1 | -6m2 |
| Fe4 | Fe | 1d | 1 | -6m2 |
| Fe5 | Fe | 1f | 1 | -6m2 |
Prototype Relationship
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelA12B_hP13_191_cdei_a-001
Cell Magnetization
Total spin moment23.197 μB cell−1
Moment per atom1.784 μB atom−1
Magnetization density0.136 μB Å−3
μ0M1.581 T
PAW-sphere total23.800 μB cell−1
Interstitial remainder-0.603 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.245 μB
Transition-metal sublattice24.045 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.245 | -0.245 | -0.245 to -0.245 |
| V | 1 | -1.462 | -1.462 | -1.462 to -1.462 |
| Fe | 11 | 25.507 | 2.319 | 2.139 to 2.677 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.023 | -0.055 | -0.167 | -0.245 |
| 2 | V | c | -0.043 | -0.059 | -1.359 | -1.462 |
| 3 | Fe | n | -0.002 | -0.036 | 2.177 | 2.139 |
| 4 | Fe | n | -0.002 | -0.036 | 2.177 | 2.139 |
| 5 | Fe | n | -0.002 | -0.036 | 2.177 | 2.139 |
| 6 | Fe | n | -0.002 | -0.036 | 2.177 | 2.139 |
| 7 | Fe | n | -0.002 | -0.036 | 2.177 | 2.139 |
| 8 | Fe | n | -0.002 | -0.036 | 2.177 | 2.139 |
| 9 | Fe | g | 0.007 | -0.027 | 2.697 | 2.677 |
| 10 | Fe | e | 0.012 | -0.028 | 2.636 | 2.620 |
| 11 | Fe | g | 0.007 | -0.027 | 2.697 | 2.677 |
| 12 | Fe | d | 0.004 | -0.040 | 2.305 | 2.268 |
| 13 | Fe | f | 0.010 | -0.051 | 2.471 | 2.431 |
Convex Hull: Y-Fe-V
Energy above hull 0.095 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
SchemeGamma
Mesh5 × 5 × 3
Maximum reciprocal spacing0.30011 Å−1
View exact KPOINTS
pymatgen with grid density = 1231 / 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 |