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YFe5
Binary
Featured
Overview
Magnetic flux density1.526T
Magnetization density0.131μB Å−3
Total spin moment33.615μB cell−1
MP-reference hull distance0.089eV atom−1
Cell volume256.840Å3
Number of atoms18atoms
Chemical system Y-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe15Y3
a, b, c4.952, 4.952, 12.093 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume256.840 Å3
Volume per atom14.269 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupF-43m (No. 216)
Crystal systemCubic
Point group-43m
Hall symbolF -4 2 3
Pearson symbolhR6
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3b | 3 | -43m |
| Fe1 | Fe | 9e | 9 | .3m |
| Fe2 | Fe | 3d | 3 | -43m |
| Fe3 | Fe | 3e | 3 | .3m |
Prototype Relationship
Cell Magnetization
Total spin moment33.615 μB cell−1
Moment per atom1.868 μB atom−1
Magnetization density0.131 μB Å−3
μ0M1.526 T
PAW-sphere total34.452 μB cell−1
Interstitial remainder-0.837 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.855 μB
Transition-metal sublattice35.307 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.855 | -0.285 | -0.285 to -0.285 |
| Fe | 15 | 35.307 | 2.354 | 2.186 to 2.920 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.032 | -0.066 | -0.187 | -0.285 |
| 2 | Y | b | -0.032 | -0.066 | -0.187 | -0.285 |
| 3 | Y | b | -0.032 | -0.066 | -0.187 | -0.285 |
| 4 | Fe | e | 0.003 | -0.034 | 2.252 | 2.221 |
| 5 | Fe | e | 0.003 | -0.034 | 2.252 | 2.221 |
| 6 | Fe | e | 0.003 | -0.034 | 2.252 | 2.221 |
| 7 | Fe | e | 0.003 | -0.034 | 2.252 | 2.221 |
| 8 | Fe | e | 0.003 | -0.034 | 2.252 | 2.221 |
| 9 | Fe | e | 0.003 | -0.034 | 2.252 | 2.221 |
| 10 | Fe | e | 0.003 | -0.034 | 2.252 | 2.221 |
| 11 | Fe | e | 0.003 | -0.034 | 2.252 | 2.221 |
| 12 | Fe | d | 0.022 | -0.039 | 2.937 | 2.920 |
| 13 | Fe | d | 0.022 | -0.039 | 2.937 | 2.920 |
| 14 | Fe | d | 0.022 | -0.039 | 2.937 | 2.920 |
| 15 | Fe | e | 0.003 | -0.034 | 2.252 | 2.221 |
| 16 | Fe | e | 0.003 | -0.035 | 2.218 | 2.186 |
| 17 | Fe | e | 0.003 | -0.035 | 2.218 | 2.186 |
| 18 | Fe | e | 0.003 | -0.035 | 2.218 | 2.186 |
Convex Hull: Y-Fe
Energy above hull 0.089 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 MAGMOM3*0.6 15*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 = 3*0.6 15*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 × 2
Maximum reciprocal spacing0.29301 Å−1
View exact KPOINTS
pymatgen with grid density = 1129 / number of atoms 0 Gamma 5 5 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |