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YFe13Ti3
Ternary
Overview
Magnetic flux density1.066T
Magnetization density0.091μB Å−3
Total spin moment20.255μB cell−1
MP-reference hull distance0.046eV atom−1
Cell volume221.470Å3
Number of atoms17atoms
Chemical system Y-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe13Ti3Y
a, b, c4.068, 4.068, 13.383 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume221.470 Å3
Volume per atom13.028 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | 4/mmm |
| Ti1 | Ti | 1d | 1 | 4/mmm |
| Ti2 | Ti | 2g | 2 | 4mm |
| Fe1 | Fe | 4i | 4 | 2mm. |
| Fe2 | Fe | 4i | 4 | 2mm. |
| Fe3 | Fe | 2h | 2 | 4mm |
| Fe4 | Fe | 1b | 1 | 4/mmm |
| Fe5 | Fe | 2h | 2 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment20.255 μB cell−1
Moment per atom1.191 μB atom−1
Magnetization density0.091 μB Å−3
μ0M1.066 T
PAW-sphere total20.919 μB cell−1
Interstitial remainder-0.664 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.160 μB
Transition-metal sublattice21.079 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.160 | -0.160 | -0.160 to -0.160 |
| Ti | 3 | -2.241 | -0.747 | -0.769 to -0.703 |
| Fe | 13 | 23.320 | 1.794 | 1.006 to 2.340 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.009 | -0.026 | -0.125 | -0.160 |
| 2 | Ti | d | -0.023 | -0.062 | -0.619 | -0.703 |
| 3 | Ti | g | -0.027 | -0.053 | -0.688 | -0.769 |
| 4 | Ti | g | -0.027 | -0.053 | -0.688 | -0.769 |
| 5 | Fe | i | 0.004 | -0.024 | 1.763 | 1.743 |
| 6 | Fe | i | -0.000 | -0.044 | 1.885 | 1.840 |
| 7 | Fe | i | 0.004 | -0.024 | 1.763 | 1.743 |
| 8 | Fe | i | -0.000 | -0.044 | 1.885 | 1.840 |
| 9 | Fe | h | 0.011 | -0.026 | 2.354 | 2.339 |
| 10 | Fe | b | 0.006 | -0.040 | 2.331 | 2.297 |
| 11 | Fe | h | -0.005 | -0.023 | 1.034 | 1.006 |
| 12 | Fe | i | 0.004 | -0.024 | 1.763 | 1.743 |
| 13 | Fe | i | 0.004 | -0.024 | 1.763 | 1.743 |
| 14 | Fe | i | -0.000 | -0.044 | 1.885 | 1.840 |
| 15 | Fe | i | -0.000 | -0.044 | 1.885 | 1.840 |
| 16 | Fe | h | -0.005 | -0.023 | 1.034 | 1.006 |
| 17 | Fe | h | 0.011 | -0.026 | 2.354 | 2.340 |
Convex Hull: Y-Fe-Ti
Energy above hull 0.046 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 MAGMOM4*0.6 13*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 = 4*0.6 13*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 1
Maximum reciprocal spacing0.46948 Å−1
View exact KPOINTS
pymatgen with grid density = 1213 / 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 |
| Ti | PAW_PBE Ti_pv 07Sep2000 | 10.000 | 222.338 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |