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YFe11V
Ternary
Overview
Magnetic flux density1.444T
Magnetization density0.124μB Å−3
Total spin moment41.588μB cell−1
MP-reference hull distance0.077eV atom−1
Cell volume335.770Å3
Number of atoms26atoms
Chemical system Y-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe22V2Y2
a, b, c4.781, 8.291, 8.470 Å
α, β, γ90.000, 90.026, 90.000°
Cell volume335.770 Å3
Volume per atom12.914 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupP6mm (No. 183)
Crystal systemHexagonal
Point group6mm
Hall symbolP 6 -2
Pearson symbolhP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2a | 2 | 6mm |
| V1 | V | 2a | 2 | 6mm |
| Fe1 | Fe | 4c | 4 | 2mm |
| Fe2 | Fe | 4b | 4 | 3m. |
| Fe3 | Fe | 2c | 2 | 2mm |
| Fe4 | Fe | 2a | 2 | 6mm |
| Fe5 | Fe | 4c | 4 | 2mm |
| Fe6 | Fe | 4b | 4 | 3m. |
| Fe7 | Fe | 2c | 2 | 2mm |
Prototype Relationship
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelA12B_hP13_191_cdei_a-001
Cell Magnetization
Total spin moment41.588 μB cell−1
Moment per atom1.600 μB atom−1
Magnetization density0.124 μB Å−3
μ0M1.444 T
PAW-sphere total42.936 μB cell−1
Interstitial remainder-1.348 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.502 μB
Transition-metal sublattice43.438 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.502 | -0.251 | -0.251 to -0.251 |
| V | 2 | -3.098 | -1.549 | -1.549 to -1.549 |
| Fe | 22 | 46.536 | 2.115 | 1.830 to 2.679 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.022 | -0.057 | -0.173 | -0.251 |
| 2 | Y | a | -0.022 | -0.057 | -0.173 | -0.251 |
| 3 | V | a | -0.047 | -0.059 | -1.443 | -1.549 |
| 4 | V | a | -0.047 | -0.059 | -1.443 | -1.549 |
| 5 | Fe | c | 0.002 | -0.040 | 1.875 | 1.837 |
| 6 | Fe | c | 0.002 | -0.040 | 1.875 | 1.837 |
| 7 | Fe | c | 0.002 | -0.040 | 1.875 | 1.837 |
| 8 | Fe | c | 0.002 | -0.040 | 1.875 | 1.837 |
| 9 | Fe | b | 0.006 | -0.026 | 2.698 | 2.679 |
| 10 | Fe | b | 0.006 | -0.026 | 2.698 | 2.679 |
| 11 | Fe | c | 0.002 | -0.040 | 1.868 | 1.830 |
| 12 | Fe | c | 0.002 | -0.040 | 1.868 | 1.830 |
| 13 | Fe | b | 0.006 | -0.026 | 2.698 | 2.679 |
| 14 | Fe | b | 0.006 | -0.026 | 2.698 | 2.679 |
| 15 | Fe | a | -0.009 | -0.051 | 2.162 | 2.103 |
| 16 | Fe | a | -0.009 | -0.051 | 2.162 | 2.103 |
| 17 | Fe | c | -0.007 | -0.045 | 2.022 | 1.970 |
| 18 | Fe | c | -0.007 | -0.045 | 2.022 | 1.970 |
| 19 | Fe | b | 0.001 | -0.040 | 2.229 | 2.189 |
| 20 | Fe | b | 0.001 | -0.040 | 2.229 | 2.189 |
| 21 | Fe | c | -0.007 | -0.045 | 2.022 | 1.970 |
| 22 | Fe | c | -0.007 | -0.045 | 2.022 | 1.970 |
| 23 | Fe | c | -0.007 | -0.043 | 2.035 | 1.985 |
| 24 | Fe | c | -0.007 | -0.043 | 2.035 | 1.985 |
| 25 | Fe | b | 0.001 | -0.040 | 2.229 | 2.189 |
| 26 | Fe | b | 0.001 | -0.040 | 2.229 | 2.189 |
Convex Hull: Y-Fe-V
Energy above hull 0.077 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 MAGMOM2*0.6 24*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 = 2*0.6 24*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 3 × 3
Maximum reciprocal spacing0.26281 Å−1
View exact KPOINTS
pymatgen with grid density = 1251 / number of atoms 0 Gamma 5 3 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 |