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YFe9Ti2
Ternary
Overview
Magnetic flux density1.162T
Magnetization density0.100μB Å−3
Total spin moment16.175μB cell−1
MP-reference hull distance0.057eV atom−1
Cell volume162.260Å3
Number of atoms12atoms
Chemical system Y-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe9Ti2Y
a, b, c4.854, 4.854, 7.953 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume162.260 Å3
Volume per atom13.522 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | 3m. |
| Ti1 | Ti | 1a | 1 | 3m. |
| Ti2 | Ti | 1c | 1 | 3m. |
| Fe1 | Fe | 3d | 3 | .m. |
| Fe2 | Fe | 3d | 3 | .m. |
| Fe3 | Fe | 1c | 1 | 3m. |
| Fe4 | Fe | 1b | 1 | 3m. |
| Fe5 | Fe | 1b | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment16.175 μB cell−1
Moment per atom1.348 μB atom−1
Magnetization density0.100 μB Å−3
μ0M1.162 T
PAW-sphere total16.872 μB cell−1
Interstitial remainder-0.697 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.297 μB
Transition-metal sublattice17.169 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.297 | -0.297 | -0.297 to -0.297 |
| Ti | 2 | -1.419 | -0.710 | -0.791 to -0.628 |
| Fe | 9 | 18.588 | 2.065 | 1.630 to 2.865 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.025 | -0.072 | -0.200 | -0.297 |
| 2 | Ti | a | -0.027 | -0.067 | -0.697 | -0.791 |
| 3 | Ti | c | -0.028 | -0.060 | -0.540 | -0.628 |
| 4 | Fe | d | 0.006 | -0.034 | 1.972 | 1.944 |
| 5 | Fe | d | 0.006 | -0.034 | 1.972 | 1.944 |
| 6 | Fe | d | 0.005 | -0.028 | 2.020 | 1.997 |
| 7 | Fe | d | 0.006 | -0.034 | 1.972 | 1.944 |
| 8 | Fe | d | 0.005 | -0.028 | 2.020 | 1.997 |
| 9 | Fe | d | 0.005 | -0.028 | 2.020 | 1.997 |
| 10 | Fe | c | 0.019 | -0.031 | 2.877 | 2.865 |
| 11 | Fe | b | -0.001 | -0.042 | 2.313 | 2.270 |
| 12 | Fe | b | 0.004 | -0.034 | 1.660 | 1.630 |
Convex Hull: Y-Fe-Ti
Energy above hull 0.057 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 MAGMOM3*0.6 9*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 = 3*0.6 9*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 × 3
Maximum reciprocal spacing0.29896 Å−1
View exact KPOINTS
pymatgen with grid density = 1228 / number of atoms 0 Gamma 5 5 3
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 |