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YFe14Ti2
Ternary
Overview
Magnetic flux density1.295T
Magnetization density0.111μB Å−3
Total spin moment24.245μB cell−1
MP-reference hull distance0.055eV atom−1
Cell volume218.180Å3
Number of atoms17atoms
Chemical system Y-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe14Ti2Y
a, b, c4.016, 4.016, 13.527 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume218.180 Å3
Volume per atom12.834 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4mm (No. 99)
Crystal systemTetragonal
Point group4mm
Hall symbolP 4 -2
Pearson symboltP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | 4mm |
| Ti1 | Ti | 1b | 1 | 4mm |
| Ti2 | Ti | 1a | 1 | 4mm |
| Fe1 | Fe | 1b | 1 | 4mm |
| Fe2 | Fe | 2c | 2 | 2mm. |
| Fe3 | Fe | 2c | 2 | 2mm. |
| Fe4 | Fe | 1a | 1 | 4mm |
| Fe5 | Fe | 2c | 2 | 2mm. |
| Fe6 | Fe | 1b | 1 | 4mm |
| Fe7 | Fe | 1a | 1 | 4mm |
| Fe8 | Fe | 2c | 2 | 2mm. |
| Fe9 | Fe | 1b | 1 | 4mm |
| Fe10 | Fe | 1b | 1 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment24.245 μB cell−1
Moment per atom1.426 μB atom−1
Magnetization density0.111 μB Å−3
μ0M1.295 T
PAW-sphere total24.809 μB cell−1
Interstitial remainder-0.564 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.136 μB
Transition-metal sublattice24.945 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.136 | -0.136 | -0.136 to -0.136 |
| Ti | 2 | -1.512 | -0.756 | -0.770 to -0.742 |
| Fe | 14 | 26.457 | 1.890 | 0.417 to 2.421 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.011 | -0.027 | -0.097 | -0.136 |
| 2 | Ti | b | -0.026 | -0.060 | -0.656 | -0.742 |
| 3 | Ti | a | -0.029 | -0.061 | -0.680 | -0.770 |
| 4 | Fe | b | 0.001 | -0.041 | 2.461 | 2.421 |
| 5 | Fe | c | 0.007 | -0.024 | 2.119 | 2.103 |
| 6 | Fe | c | -0.005 | -0.044 | 2.039 | 1.990 |
| 7 | Fe | c | 0.007 | -0.024 | 2.119 | 2.103 |
| 8 | Fe | c | -0.005 | -0.044 | 2.039 | 1.990 |
| 9 | Fe | a | 0.003 | -0.033 | 2.317 | 2.287 |
| 10 | Fe | c | 0.008 | -0.023 | 1.862 | 1.847 |
| 11 | Fe | b | 0.008 | -0.025 | 2.219 | 2.202 |
| 12 | Fe | a | 0.001 | -0.042 | 2.429 | 2.388 |
| 13 | Fe | c | 0.008 | -0.023 | 1.862 | 1.847 |
| 14 | Fe | c | -0.002 | -0.042 | 2.131 | 2.087 |
| 15 | Fe | c | -0.002 | -0.042 | 2.131 | 2.087 |
| 16 | Fe | b | -0.007 | -0.037 | 0.732 | 0.688 |
| 17 | Fe | b | -0.011 | -0.032 | 0.460 | 0.417 |
Convex Hull: Y-Fe-Ti
Energy above hull 0.055 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 MAGMOM3*0.6 14*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 = 3*0.6 14*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 spacing0.46450 Å−1
View exact KPOINTS
pymatgen with grid density = 1238 / 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 |