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Y2Fe9Ti
Ternary
Overview
Magnetic flux density1.084T
Magnetization density0.093μB Å−3
Total spin moment16.595μB cell−1
MP-reference hull distance0.071eV atom−1
Cell volume178.450Å3
Number of atoms12atoms
Chemical system Y-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe9TiY2
a, b, c5.107, 5.107, 7.899 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume178.450 Å3
Volume per atom14.871 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1c | 1 | -6m2 |
| Y2 | Y | 1d | 1 | -6m2 |
| Ti1 | Ti | 1e | 1 | -6m2 |
| Fe1 | Fe | 6n | 6 | .m. |
| Fe2 | Fe | 1a | 1 | -6m2 |
| Fe3 | Fe | 1f | 1 | -6m2 |
| Fe4 | Fe | 1b | 1 | -6m2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment16.595 μB cell−1
Moment per atom1.383 μB atom−1
Magnetization density0.093 μB Å−3
μ0M1.084 T
PAW-sphere total17.365 μB cell−1
Interstitial remainder-0.770 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.617 μB
Transition-metal sublattice17.982 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.617 | -0.308 | -0.345 to -0.272 |
| Ti | 1 | -0.927 | -0.927 | -0.927 to -0.927 |
| Fe | 9 | 18.909 | 2.101 | 1.931 to 2.353 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | c | -0.023 | -0.081 | -0.241 | -0.345 |
| 2 | Y | d | -0.023 | -0.065 | -0.184 | -0.272 |
| 3 | Ti | e | -0.037 | -0.060 | -0.829 | -0.927 |
| 4 | Fe | n | 0.005 | -0.026 | 2.091 | 2.070 |
| 5 | Fe | n | 0.005 | -0.026 | 2.091 | 2.070 |
| 6 | Fe | n | 0.005 | -0.026 | 2.091 | 2.070 |
| 7 | Fe | n | 0.005 | -0.026 | 2.091 | 2.070 |
| 8 | Fe | n | 0.005 | -0.026 | 2.091 | 2.070 |
| 9 | Fe | a | 0.008 | -0.036 | 1.960 | 1.931 |
| 10 | Fe | n | 0.005 | -0.026 | 2.091 | 2.070 |
| 11 | Fe | f | 0.009 | -0.031 | 2.227 | 2.205 |
| 12 | Fe | b | 0.004 | -0.044 | 2.392 | 2.353 |
Convex Hull: Y-Fe-Ti
Energy above hull 0.071 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 spacing0.28410 Å−1
View exact KPOINTS
pymatgen with grid density = 1050 / 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 |