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Y3Fe14Ti

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Crystal Structure

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Overview

Magnetic flux density1.126T
Magnetization density0.097μB Å−3
Total spin moment50.765μB cell−1
MP-reference hull distance0.049eV atom−1
Cell volume525.460Å3
Number of atoms36atoms
Chemical system Y-Fe-Ti Calculation Converged

Final Relaxed Cell

Calculated-cell formulaFe28Ti2Y6
a, b, c8.782, 5.061, 11.823 Å
α, β, γ90.000, 89.997, 90.000°
Cell volume525.460 Å3
Volume per atom14.596 Å3 atom−1
Formula units, Z2

Final Symmetry

Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP18

Occupied Wyckoff Sites

SiteElementWyckoff positionMultiplicitySite symmetry
Y1Y4g43m.
Y2Y2a2-6m2
Ti1Ti2e2-6m2
Fe1Fe2k2mm2
Fe2Fe4n4.m.
Fe3Fe4i43m.
Fe4Fe8n8.m.
Fe5Fe4k4mm2
Fe6Fe2c2-6m2
Fe7Fe4h43m.

Prototype Relationship

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

Cell Magnetization

Total spin moment50.765 μB cell−1
Moment per atom1.410 μB atom−1
Magnetization density0.097 μB Å−3
μ0M1.126 T
PAW-sphere total52.974 μB cell−1
Interstitial remainder-2.209 μB cell−1

Sublattice Magnetization

Rare-earth sublattice-1.786 μB
Transition-metal sublattice54.760 μB
RE–TM alignmentAntiparallel

Element-Resolved Moments

ElementAtomsPAW-sphere totalμBMean per atomμB atom−1RangeμB
Y6-1.786-0.298-0.339 to -0.277
Ti2-1.784-0.892-0.892 to -0.892
Fe2856.5442.0191.948 to 2.137

Site-Resolved PAW-Sphere Moments

SiteElementWyckoffsμBpμBdμBTotalμB
1Yg-0.023-0.065-0.190-0.277
2Yg-0.023-0.065-0.190-0.277
3Yg-0.023-0.065-0.190-0.277
4Yg-0.023-0.065-0.190-0.277
5Ya-0.024-0.079-0.237-0.339
6Ya-0.024-0.079-0.237-0.339
7Tie-0.037-0.067-0.788-0.892
8Tie-0.037-0.067-0.788-0.892
9Fek0.002-0.0312.1122.083
10Fek0.002-0.0312.1122.083
11Fen0.005-0.0291.9731.948
12Fen0.005-0.0291.9731.948
13Fei0.005-0.0322.0882.060
14Fei0.005-0.0322.0882.060
15Fen0.004-0.0331.9901.961
16Fen0.004-0.0331.9901.961
17Fek0.001-0.0342.0782.044
18Fek0.001-0.0342.0782.044
19Fei0.005-0.0322.0872.059
20Fei0.005-0.0322.0872.059
21Fen0.004-0.0331.9901.961
22Fen0.004-0.0331.9901.961
23Fen0.004-0.0331.9911.963
24Fen0.004-0.0331.9911.963
25Fen0.004-0.0331.9911.963
26Fen0.004-0.0331.9911.963
27Fec0.009-0.0331.9871.963
28Fec0.009-0.0331.9871.963
29Fek0.001-0.0342.0782.044
30Fek0.001-0.0342.0782.044
31Feh0.003-0.0432.1772.137
32Feh0.003-0.0432.1772.137
33Fen0.005-0.0291.9731.949
34Fen0.005-0.0291.9731.949
35Feh0.003-0.0432.1772.137
36Feh0.003-0.0432.1772.137

Convex Hull: Y-Fe-Ti

Energy above hull 0.049 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 MAGMOM8*0.6 28*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 = 8*0.6 28*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 spacing0.35774 Å−1
View exact KPOINTS
pymatgen with grid density = 1054 / number of atoms
0
Monkhorst
2 4 2

PAW Potentials

ElementVASP TITELZVALENMAXeV
YPAW_PBE Y_sv 06Sep200011.000211.641
TiPAW_PBE Ti_pv 07Sep200010.000222.338
FePAW_PBE Fe_pv 06Sep200014.000293.238