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Y3Fe14V
Ternary
Overview
Magnetic flux density1.177T
Magnetization density0.101μB Å−3
Total spin moment79.530μB cell−1
MP-reference hull distance0.027eV atom−1
Cell volume787.290Å3
Number of atoms54atoms
Chemical system Y-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe42V3Y9
a, b, c8.755, 8.755, 11.859 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume787.290 Å3
Volume per atom14.579 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR32 (No. 155)
Crystal systemTrigonal
Point group32
Hall symbolR 3 2"
Pearson symbolhR18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 9d | 9 | .2 |
| V1 | V | 3a | 3 | 32 |
| Fe1 | Fe | 9d | 9 | .2 |
| Fe2 | Fe | 18f | 18 | 1 |
| Fe3 | Fe | 9e | 9 | .2 |
| Fe4 | Fe | 6c | 6 | 3. |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment79.530 μB cell−1
Moment per atom1.473 μB atom−1
Magnetization density0.101 μB Å−3
μ0M1.177 T
PAW-sphere total82.752 μB cell−1
Interstitial remainder-3.222 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-2.583 μB
Transition-metal sublattice85.335 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 9 | -2.583 | -0.287 | -0.287 to -0.287 |
| V | 3 | -4.455 | -1.485 | -1.485 to -1.485 |
| Fe | 42 | 89.790 | 2.138 | 2.078 to 2.198 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | d | -0.021 | -0.069 | -0.197 | -0.287 |
| 2 | Y | d | -0.021 | -0.069 | -0.197 | -0.287 |
| 3 | Y | d | -0.021 | -0.069 | -0.197 | -0.287 |
| 4 | Y | d | -0.021 | -0.069 | -0.197 | -0.287 |
| 5 | Y | d | -0.021 | -0.069 | -0.197 | -0.287 |
| 6 | Y | d | -0.021 | -0.069 | -0.197 | -0.287 |
| 7 | Y | d | -0.021 | -0.069 | -0.197 | -0.287 |
| 8 | Y | d | -0.021 | -0.069 | -0.197 | -0.287 |
| 9 | Y | d | -0.021 | -0.069 | -0.197 | -0.287 |
| 10 | V | a | -0.040 | -0.063 | -1.382 | -1.485 |
| 11 | V | a | -0.040 | -0.063 | -1.382 | -1.485 |
| 12 | V | a | -0.040 | -0.063 | -1.382 | -1.485 |
| 13 | Fe | d | 0.009 | -0.037 | 2.222 | 2.194 |
| 14 | Fe | d | 0.009 | -0.037 | 2.222 | 2.194 |
| 15 | Fe | d | 0.009 | -0.037 | 2.222 | 2.194 |
| 16 | Fe | d | 0.009 | -0.037 | 2.222 | 2.194 |
| 17 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 18 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 19 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 20 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 21 | Fe | d | 0.009 | -0.037 | 2.222 | 2.194 |
| 22 | Fe | d | 0.009 | -0.037 | 2.222 | 2.194 |
| 23 | Fe | d | 0.009 | -0.037 | 2.222 | 2.194 |
| 24 | Fe | d | 0.009 | -0.037 | 2.222 | 2.194 |
| 25 | Fe | d | 0.009 | -0.037 | 2.222 | 2.194 |
| 26 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 27 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 28 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 29 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 30 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 31 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 32 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 33 | Fe | e | 0.003 | -0.031 | 2.225 | 2.198 |
| 34 | Fe | e | 0.003 | -0.031 | 2.225 | 2.198 |
| 35 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 36 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 37 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 38 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 39 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 40 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 41 | Fe | f | 0.005 | -0.026 | 2.099 | 2.078 |
| 42 | Fe | c | 0.007 | -0.038 | 2.174 | 2.143 |
| 43 | Fe | c | 0.007 | -0.038 | 2.174 | 2.143 |
| 44 | Fe | c | 0.007 | -0.038 | 2.174 | 2.143 |
| 45 | Fe | c | 0.007 | -0.038 | 2.174 | 2.143 |
| 46 | Fe | c | 0.007 | -0.038 | 2.174 | 2.143 |
| 47 | Fe | c | 0.007 | -0.038 | 2.174 | 2.143 |
| 48 | Fe | e | 0.003 | -0.031 | 2.225 | 2.198 |
| 49 | Fe | e | 0.003 | -0.031 | 2.225 | 2.198 |
| 50 | Fe | e | 0.003 | -0.031 | 2.225 | 2.198 |
| 51 | Fe | e | 0.003 | -0.031 | 2.225 | 2.198 |
| 52 | Fe | e | 0.003 | -0.031 | 2.225 | 2.198 |
| 53 | Fe | e | 0.003 | -0.031 | 2.225 | 2.198 |
| 54 | Fe | e | 0.003 | -0.031 | 2.225 | 2.198 |
Convex Hull: Y-Fe-V
Energy above hull 0.027 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 MAGMOM9*0.6 45*5.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = All 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 = 9*0.6 45*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 2
Maximum reciprocal spacing0.27622 Å−1
View exact KPOINTS
pymatgen with grid density = 1112 / number of atoms 0 Gamma 3 3 2
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 |