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Y3Fe14V

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Crystal Structure

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Overview

Magnetic flux density1.161T
Magnetization density0.100μB Å−3
Total spin moment52.121μB cell−1
MP-reference hull distance0.035eV atom−1
Cell volume523.280Å3
Number of atoms36atoms
Chemical system Y-Fe-V Calculation Converged

Final Relaxed Cell

Calculated-cell formulaFe28V2Y6
a, b, c8.760, 5.053, 11.820 Å
α, β, γ90.000, 90.002, 90.000°
Cell volume523.280 Å3
Volume per atom14.536 Å3 atom−1
Formula units, Z2

Final Symmetry

Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolaP6

Occupied Wyckoff Sites

SiteElementWyckoff positionMultiplicitySite symmetry
Y1Y4i43m.
Y2Y2f2-6m2
V1V2d2-6m2
Fe1Fe4n4.m.
Fe2Fe8n8.m.
Fe3Fe4j4mm2
Fe4Fe4g43m.
Fe5Fe2b2-6m2
Fe6Fe4h43m.
Fe7Fe2j2mm2

Prototype Relationship

Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001

Cell Magnetization

Total spin moment52.121 μB cell−1
Moment per atom1.448 μB atom−1
Magnetization density0.100 μB Å−3
μ0M1.161 T
PAW-sphere total54.350 μB cell−1
Interstitial remainder-2.229 μB cell−1

Sublattice Magnetization

Rare-earth sublattice-1.774 μB
Transition-metal sublattice56.124 μB
RE–TM alignmentAntiparallel

Element-Resolved Moments

ElementAtomsPAW-sphere totalμBMean per atomμB atom−1RangeμB
Y6-1.774-0.296-0.305 to -0.291
V2-2.778-1.389-1.389 to -1.389
Fe2858.9022.1041.997 to 2.280

Site-Resolved PAW-Sphere Moments

SiteElementWyckoffsμBpμBdμBTotalμB
1Yi-0.024-0.066-0.202-0.291
2Yi-0.024-0.066-0.202-0.291
3Yi-0.024-0.066-0.201-0.291
4Yi-0.024-0.066-0.201-0.291
5Yf-0.020-0.076-0.210-0.305
6Yf-0.020-0.076-0.210-0.305
7Vd-0.039-0.062-1.289-1.389
8Vd-0.039-0.062-1.289-1.389
9Fen0.005-0.0272.0201.998
10Fen0.005-0.0272.0201.998
11Fen0.005-0.0292.0292.005
12Fen0.005-0.0292.0292.005
13Fen0.005-0.0292.0292.005
14Fen0.005-0.0292.0292.005
15Fej0.000-0.0362.1982.162
16Fej0.000-0.0362.1982.162
17Feg0.004-0.0442.3212.280
18Feg0.004-0.0442.3212.280
19Feb0.012-0.0182.0632.057
20Feb0.012-0.0182.0632.057
21Fej0.000-0.0362.1982.162
22Fej0.000-0.0362.1982.162
23Feh0.004-0.0332.1882.159
24Feh0.004-0.0332.1882.159
25Feg0.004-0.0442.3202.280
26Feg0.004-0.0442.3202.280
27Fen0.005-0.0292.0302.005
28Fen0.005-0.0292.0302.005
29Fej0.001-0.0322.2062.175
30Fej0.001-0.0322.2062.175
31Fen0.005-0.0292.0302.005
32Fen0.005-0.0292.0302.005
33Feh0.004-0.0332.1902.161
34Feh0.004-0.0332.1902.161
35Fen0.005-0.0272.0191.997
36Fen0.005-0.0272.0191.997

Convex Hull: Y-Fe-V

Energy above hull 0.035 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 MAGMOM6*0.6 30*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 = 6*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

SchemeMonkhorst
Mesh2 × 4 × 2
Maximum reciprocal spacing0.35861 Å−1
View exact KPOINTS
pymatgen with grid density = 1073 / number of atoms
0
Monkhorst
2 4 2

PAW Potentials

ElementVASP TITELZVALENMAXeV
YPAW_PBE Y_sv 06Sep200011.000211.641
VPAW_PBE V_pv 07Sep200011.000263.675
FePAW_PBE Fe_pv 06Sep200014.000293.238