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YFe7Ti
Ternary
Overview
Magnetic flux density1.263T
Magnetization density0.108μB Å−3
Total spin moment80.810μB cell−1
MP-reference hull distance0.028eV atom−1
Cell volume745.530Å3
Number of atoms54atoms
Chemical system Y-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe42Ti6Y6
a, b, c4.920, 4.920, 35.565 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume745.530 Å3
Volume per atom13.806 Å3 atom−1
Formula units, Z6
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3a | 3 | 3m |
| Y2 | Y | 3a | 3 | 3m |
| Ti1 | Ti | 3a | 3 | 3m |
| Ti2 | Ti | 3a | 3 | 3m |
| Fe1 | Fe | 3a | 3 | 3m |
| Fe2 | Fe | 9b | 9 | .m |
| Fe3 | Fe | 9b | 9 | .m |
| Fe4 | Fe | 9b | 9 | .m |
| Fe5 | Fe | 3a | 3 | 3m |
| Fe6 | Fe | 3a | 3 | 3m |
| Fe7 | Fe | 3a | 3 | 3m |
| Fe8 | Fe | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment80.810 μB cell−1
Moment per atom1.496 μB atom−1
Magnetization density0.108 μB Å−3
μ0M1.263 T
PAW-sphere total83.853 μB cell−1
Interstitial remainder-3.043 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.782 μB
Transition-metal sublattice85.635 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | -1.782 | -0.297 | -0.326 to -0.268 |
| Ti | 6 | -4.464 | -0.744 | -0.870 to -0.618 |
| Fe | 42 | 90.099 | 2.145 | 1.824 to 2.889 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.031 | -0.072 | -0.222 | -0.326 |
| 2 | Y | a | -0.031 | -0.072 | -0.222 | -0.326 |
| 3 | Y | a | -0.022 | -0.063 | -0.183 | -0.268 |
| 4 | Y | a | -0.022 | -0.063 | -0.183 | -0.268 |
| 5 | Y | a | -0.031 | -0.072 | -0.222 | -0.326 |
| 6 | Y | a | -0.022 | -0.063 | -0.183 | -0.268 |
| 7 | Ti | a | -0.023 | -0.068 | -0.778 | -0.870 |
| 8 | Ti | a | -0.023 | -0.068 | -0.778 | -0.870 |
| 9 | Ti | a | -0.029 | -0.057 | -0.532 | -0.618 |
| 10 | Ti | a | -0.023 | -0.068 | -0.778 | -0.870 |
| 11 | Ti | a | -0.029 | -0.057 | -0.532 | -0.618 |
| 12 | Ti | a | -0.029 | -0.057 | -0.532 | -0.618 |
| 13 | Fe | a | 0.007 | -0.019 | 1.835 | 1.824 |
| 14 | Fe | a | 0.007 | -0.019 | 1.835 | 1.824 |
| 15 | Fe | a | 0.007 | -0.019 | 1.835 | 1.824 |
| 16 | Fe | b | 0.006 | -0.028 | 2.016 | 1.994 |
| 17 | Fe | b | 0.006 | -0.028 | 2.016 | 1.994 |
| 18 | Fe | b | 0.006 | -0.028 | 2.016 | 1.994 |
| 19 | Fe | b | 0.006 | -0.028 | 2.016 | 1.994 |
| 20 | Fe | b | 0.006 | -0.028 | 2.016 | 1.994 |
| 21 | Fe | b | 0.006 | -0.028 | 2.016 | 1.994 |
| 22 | Fe | b | 0.006 | -0.028 | 2.016 | 1.994 |
| 23 | Fe | b | 0.007 | -0.025 | 2.105 | 2.088 |
| 24 | Fe | b | 0.007 | -0.025 | 2.105 | 2.088 |
| 25 | Fe | b | 0.007 | -0.025 | 2.105 | 2.088 |
| 26 | Fe | b | 0.007 | -0.025 | 2.105 | 2.088 |
| 27 | Fe | b | 0.007 | -0.025 | 2.105 | 2.088 |
| 28 | Fe | b | 0.007 | -0.025 | 2.105 | 2.088 |
| 29 | Fe | b | 0.006 | -0.028 | 2.016 | 1.994 |
| 30 | Fe | b | 0.006 | -0.028 | 2.016 | 1.994 |
| 31 | Fe | b | 0.007 | -0.025 | 2.105 | 2.088 |
| 32 | Fe | b | 0.007 | -0.025 | 2.105 | 2.088 |
| 33 | Fe | b | 0.002 | -0.037 | 2.147 | 2.112 |
| 34 | Fe | b | 0.002 | -0.037 | 2.147 | 2.112 |
| 35 | Fe | b | 0.002 | -0.037 | 2.147 | 2.112 |
| 36 | Fe | b | 0.002 | -0.037 | 2.147 | 2.112 |
| 37 | Fe | b | 0.002 | -0.037 | 2.147 | 2.112 |
| 38 | Fe | b | 0.007 | -0.025 | 2.105 | 2.088 |
| 39 | Fe | a | 0.020 | -0.034 | 2.903 | 2.889 |
| 40 | Fe | a | 0.020 | -0.034 | 2.903 | 2.889 |
| 41 | Fe | a | 0.020 | -0.034 | 2.903 | 2.889 |
| 42 | Fe | a | 0.007 | -0.043 | 2.351 | 2.314 |
| 43 | Fe | a | 0.007 | -0.043 | 2.351 | 2.314 |
| 44 | Fe | a | 0.007 | -0.043 | 2.351 | 2.314 |
| 45 | Fe | b | 0.002 | -0.037 | 2.147 | 2.112 |
| 46 | Fe | b | 0.002 | -0.037 | 2.147 | 2.112 |
| 47 | Fe | b | 0.002 | -0.037 | 2.147 | 2.112 |
| 48 | Fe | b | 0.002 | -0.037 | 2.147 | 2.112 |
| 49 | Fe | a | 0.006 | -0.040 | 2.284 | 2.249 |
| 50 | Fe | a | 0.006 | -0.040 | 2.284 | 2.249 |
| 51 | Fe | a | 0.006 | -0.040 | 2.284 | 2.249 |
| 52 | Fe | a | 0.004 | -0.035 | 2.206 | 2.175 |
| 53 | Fe | a | 0.004 | -0.035 | 2.206 | 2.175 |
| 54 | Fe | a | 0.004 | -0.035 | 2.206 | 2.175 |
Convex Hull: Y-Fe-Ti
Energy above hull 0.028 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 MAGMOM12*0.6 42*5.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = Normal 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 = 12*0.6 42*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 1
Maximum reciprocal spacing0.29493 Å−1
View exact KPOINTS
pymatgen with grid density = 1192 / number of atoms 0 Gamma 5 5 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 |