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YFe3
Binary
Overview
Magnetic flux density1.133T
Magnetization density0.097μB Å−3
Total spin moment53.272μB cell−1
MP-reference hull distance0.056eV atom−1
Cell volume548.210Å3
Number of atoms36atoms
Chemical system Y-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe27Y9
a, b, c5.053, 5.053, 24.797 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume548.210 Å3
Volume per atom15.228 Å3 atom−1
Formula units, Z9
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3a | 3 | 3m |
| Y2 | Y | 3a | 3 | 3m |
| Y3 | Y | 3a | 3 | 3m |
| Fe1 | Fe | 9b | 9 | .m |
| Fe2 | Fe | 3a | 3 | 3m |
| Fe3 | Fe | 9b | 9 | .m |
| Fe4 | Fe | 3a | 3 | 3m |
| Fe5 | Fe | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment53.272 μB cell−1
Moment per atom1.480 μB atom−1
Magnetization density0.097 μB Å−3
μ0M1.133 T
PAW-sphere total55.902 μB cell−1
Interstitial remainder-2.630 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-3.462 μB
Transition-metal sublattice59.364 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 9 | -3.462 | -0.385 | -0.433 to -0.350 |
| Fe | 27 | 59.364 | 2.199 | 2.032 to 2.928 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.033 | -0.076 | -0.262 | -0.371 |
| 2 | Y | a | -0.033 | -0.077 | -0.241 | -0.350 |
| 3 | Y | a | -0.033 | -0.077 | -0.241 | -0.350 |
| 4 | Y | a | -0.033 | -0.077 | -0.241 | -0.350 |
| 5 | Y | a | -0.033 | -0.082 | -0.318 | -0.433 |
| 6 | Y | a | -0.033 | -0.082 | -0.318 | -0.433 |
| 7 | Y | a | -0.033 | -0.082 | -0.318 | -0.433 |
| 8 | Y | a | -0.033 | -0.076 | -0.262 | -0.371 |
| 9 | Y | a | -0.033 | -0.076 | -0.262 | -0.371 |
| 10 | Fe | b | 0.004 | -0.037 | 2.115 | 2.083 |
| 11 | Fe | b | 0.004 | -0.037 | 2.115 | 2.083 |
| 12 | Fe | b | 0.004 | -0.037 | 2.115 | 2.083 |
| 13 | Fe | b | 0.004 | -0.037 | 2.115 | 2.083 |
| 14 | Fe | a | 0.007 | -0.039 | 2.064 | 2.032 |
| 15 | Fe | a | 0.007 | -0.039 | 2.064 | 2.032 |
| 16 | Fe | a | 0.007 | -0.039 | 2.064 | 2.032 |
| 17 | Fe | b | 0.005 | -0.032 | 2.171 | 2.144 |
| 18 | Fe | b | 0.005 | -0.032 | 2.171 | 2.144 |
| 19 | Fe | b | 0.005 | -0.032 | 2.171 | 2.144 |
| 20 | Fe | b | 0.005 | -0.032 | 2.171 | 2.144 |
| 21 | Fe | b | 0.004 | -0.037 | 2.115 | 2.083 |
| 22 | Fe | b | 0.004 | -0.037 | 2.115 | 2.083 |
| 23 | Fe | b | 0.004 | -0.037 | 2.115 | 2.083 |
| 24 | Fe | b | 0.004 | -0.037 | 2.115 | 2.083 |
| 25 | Fe | b | 0.004 | -0.037 | 2.115 | 2.083 |
| 26 | Fe | b | 0.005 | -0.032 | 2.171 | 2.144 |
| 27 | Fe | b | 0.005 | -0.032 | 2.171 | 2.144 |
| 28 | Fe | b | 0.005 | -0.032 | 2.171 | 2.144 |
| 29 | Fe | b | 0.005 | -0.032 | 2.171 | 2.144 |
| 30 | Fe | a | 0.023 | -0.038 | 2.943 | 2.928 |
| 31 | Fe | b | 0.005 | -0.032 | 2.171 | 2.144 |
| 32 | Fe | a | 0.023 | -0.038 | 2.943 | 2.928 |
| 33 | Fe | a | 0.023 | -0.038 | 2.943 | 2.928 |
| 34 | Fe | a | 0.003 | -0.030 | 2.174 | 2.147 |
| 35 | Fe | a | 0.003 | -0.030 | 2.174 | 2.147 |
| 36 | Fe | a | 0.003 | -0.030 | 2.174 | 2.147 |
Convex Hull: Y-Fe
Energy above hull 0.056 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 MAGMOM9*0.6 27*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 = 9*0.6 27*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 × 1
Maximum reciprocal spacing0.28719 Å−1
View exact KPOINTS
pymatgen with grid density = 1037 / number of atoms 0 Gamma 5 5 1
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 |