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YFe9V
Ternary
Overview
Magnetic flux density1.417T
Magnetization density0.122μB Å−3
Total spin moment54.047μB cell−1
MP-reference hull distance0.096eV atom−1
Cell volume444.570Å3
Number of atoms33atoms
Chemical system Y-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe27V3Y3
a, b, c4.047, 4.047, 31.343 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume444.570 Å3
Volume per atom13.472 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR11
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3a | 3 | 3m |
| V1 | V | 3a | 3 | 3m |
| Fe1 | Fe | 3a | 3 | 3m |
| Fe2 | Fe | 3a | 3 | 3m |
| Fe3 | Fe | 3a | 3 | 3m |
| Fe4 | Fe | 3a | 3 | 3m |
| Fe5 | Fe | 3a | 3 | 3m |
| Fe6 | Fe | 3a | 3 | 3m |
| Fe7 | Fe | 3a | 3 | 3m |
| Fe8 | Fe | 3a | 3 | 3m |
| Fe9 | Fe | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment54.047 μB cell−1
Moment per atom1.638 μB atom−1
Magnetization density0.122 μB Å−3
μ0M1.417 T
PAW-sphere total55.197 μB cell−1
Interstitial remainder-1.150 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.645 μB
Transition-metal sublattice55.842 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.645 | -0.215 | -0.215 to -0.215 |
| V | 3 | -3.807 | -1.269 | -1.269 to -1.269 |
| Fe | 27 | 59.649 | 2.209 | 1.991 to 2.458 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.011 | -0.033 | -0.171 | -0.215 |
| 2 | Y | a | -0.011 | -0.033 | -0.171 | -0.215 |
| 3 | Y | a | -0.011 | -0.033 | -0.171 | -0.215 |
| 4 | V | a | -0.033 | -0.058 | -1.178 | -1.269 |
| 5 | V | a | -0.033 | -0.058 | -1.178 | -1.269 |
| 6 | V | a | -0.033 | -0.058 | -1.178 | -1.269 |
| 7 | Fe | a | 0.007 | -0.038 | 2.165 | 2.134 |
| 8 | Fe | a | 0.007 | -0.038 | 2.165 | 2.134 |
| 9 | Fe | a | 0.003 | -0.033 | 2.379 | 2.348 |
| 10 | Fe | a | 0.003 | -0.033 | 2.379 | 2.348 |
| 11 | Fe | a | 0.007 | -0.038 | 2.165 | 2.134 |
| 12 | Fe | a | 0.010 | -0.025 | 2.474 | 2.458 |
| 13 | Fe | a | 0.010 | -0.025 | 2.474 | 2.458 |
| 14 | Fe | a | 0.010 | -0.025 | 2.474 | 2.458 |
| 15 | Fe | a | 0.003 | -0.033 | 2.379 | 2.348 |
| 16 | Fe | a | 0.001 | -0.026 | 2.316 | 2.291 |
| 17 | Fe | a | 0.006 | -0.021 | 2.184 | 2.170 |
| 18 | Fe | a | 0.001 | -0.026 | 2.316 | 2.291 |
| 19 | Fe | a | 0.001 | -0.026 | 2.316 | 2.291 |
| 20 | Fe | a | 0.006 | -0.028 | 2.314 | 2.292 |
| 21 | Fe | a | 0.006 | -0.028 | 2.314 | 2.292 |
| 22 | Fe | a | 0.006 | -0.028 | 2.314 | 2.292 |
| 23 | Fe | a | 0.006 | -0.021 | 2.184 | 2.170 |
| 24 | Fe | a | 0.006 | -0.021 | 2.184 | 2.170 |
| 25 | Fe | a | -0.000 | -0.030 | 2.030 | 1.999 |
| 26 | Fe | a | -0.000 | -0.030 | 2.030 | 1.999 |
| 27 | Fe | a | -0.000 | -0.030 | 2.030 | 1.999 |
| 28 | Fe | a | 0.004 | -0.034 | 2.021 | 1.991 |
| 29 | Fe | a | 0.004 | -0.034 | 2.021 | 1.991 |
| 30 | Fe | a | 0.008 | -0.015 | 2.206 | 2.200 |
| 31 | Fe | a | 0.004 | -0.034 | 2.021 | 1.991 |
| 32 | Fe | a | 0.008 | -0.015 | 2.206 | 2.200 |
| 33 | Fe | a | 0.008 | -0.015 | 2.206 | 2.200 |
Convex Hull: Y-Fe-V
Energy above hull 0.096 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 MAGMOM3*0.6 30*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 = 3*0.6 30*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 1
Maximum reciprocal spacing0.29879 Å−1
View exact KPOINTS
pymatgen with grid density = 1199 / number of atoms 0 Gamma 6 6 1
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 |