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Y2Fe16Ti
Ternary
Overview
Magnetic flux density1.535T
Magnetization density0.132μB Å−3
Total spin moment68.379μB cell−1
MP-reference hull distance0.016eV atom−1
Cell volume519.310Å3
Number of atoms38atoms
Chemical system Y-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe32Ti2Y4
a, b, c9.645, 8.496, 6.427 Å
α, β, γ90.000, 99.599, 90.000°
Cell volume519.310 Å3
Volume per atom13.666 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2a | 2 | 3m |
| Y2 | Y | 2a | 2 | 3m |
| Ti1 | Ti | 2a | 2 | 3m |
| Fe1 | Fe | 4c | 4 | 1 |
| Fe2 | Fe | 4c | 4 | 1 |
| Fe3 | Fe | 4b | 4 | .m |
| Fe4 | Fe | 4b | 4 | .m |
| Fe5 | Fe | 4b | 4 | .m |
| Fe6 | Fe | 2b | 2 | .m |
| Fe7 | Fe | 4c | 4 | 1 |
| Fe8 | Fe | 2b | 2 | .m |
| Fe9 | Fe | 2a | 2 | 3m |
| Fe10 | Fe | 2b | 2 | .m |
Prototype Relationship
Parent prototypeTh2Zn17-type (A17B2)
Parent space groupR-3m (No. 166)
AFLOW ANRL labelA17B2_hR19_166_cegh_c-001
Cell Magnetization
Total spin moment68.379 μB cell−1
Moment per atom1.799 μB atom−1
Magnetization density0.132 μB Å−3
μ0M1.535 T
PAW-sphere total70.228 μB cell−1
Interstitial remainder-1.849 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.238 μB
Transition-metal sublattice71.466 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 4 | -1.238 | -0.309 | -0.313 to -0.306 |
| Ti | 2 | -1.774 | -0.887 | -0.887 to -0.887 |
| Fe | 32 | 73.240 | 2.289 | 2.064 to 2.465 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.023 | -0.070 | -0.220 | -0.313 |
| 2 | Y | a | -0.023 | -0.070 | -0.220 | -0.313 |
| 3 | Y | a | -0.023 | -0.069 | -0.214 | -0.306 |
| 4 | Y | a | -0.023 | -0.069 | -0.214 | -0.306 |
| 5 | Ti | a | -0.039 | -0.069 | -0.779 | -0.887 |
| 6 | Ti | a | -0.039 | -0.069 | -0.779 | -0.887 |
| 7 | Fe | c | 0.002 | -0.035 | 2.469 | 2.435 |
| 8 | Fe | c | 0.002 | -0.035 | 2.469 | 2.435 |
| 9 | Fe | c | 0.002 | -0.035 | 2.466 | 2.432 |
| 10 | Fe | c | 0.002 | -0.035 | 2.466 | 2.432 |
| 11 | Fe | c | 0.002 | -0.035 | 2.469 | 2.435 |
| 12 | Fe | c | 0.002 | -0.035 | 2.469 | 2.435 |
| 13 | Fe | c | 0.002 | -0.035 | 2.466 | 2.432 |
| 14 | Fe | c | 0.002 | -0.035 | 2.466 | 2.432 |
| 15 | Fe | b | -0.001 | -0.029 | 2.283 | 2.252 |
| 16 | Fe | b | -0.001 | -0.029 | 2.283 | 2.252 |
| 17 | Fe | b | -0.003 | -0.036 | 2.138 | 2.099 |
| 18 | Fe | b | -0.003 | -0.036 | 2.138 | 2.099 |
| 19 | Fe | b | -0.001 | -0.029 | 2.283 | 2.252 |
| 20 | Fe | b | -0.001 | -0.029 | 2.283 | 2.252 |
| 21 | Fe | b | 0.004 | -0.033 | 2.267 | 2.238 |
| 22 | Fe | b | 0.004 | -0.033 | 2.267 | 2.238 |
| 23 | Fe | b | 0.004 | -0.033 | 2.267 | 2.238 |
| 24 | Fe | b | 0.004 | -0.033 | 2.267 | 2.238 |
| 25 | Fe | b | -0.003 | -0.036 | 2.138 | 2.099 |
| 26 | Fe | b | -0.003 | -0.036 | 2.138 | 2.099 |
| 27 | Fe | b | 0.003 | -0.032 | 2.213 | 2.183 |
| 28 | Fe | b | 0.003 | -0.032 | 2.213 | 2.183 |
| 29 | Fe | c | 0.003 | -0.035 | 2.497 | 2.465 |
| 30 | Fe | c | 0.003 | -0.035 | 2.497 | 2.465 |
| 31 | Fe | c | 0.003 | -0.035 | 2.497 | 2.465 |
| 32 | Fe | c | 0.003 | -0.035 | 2.497 | 2.465 |
| 33 | Fe | b | -0.003 | -0.030 | 2.246 | 2.214 |
| 34 | Fe | b | -0.003 | -0.030 | 2.246 | 2.214 |
| 35 | Fe | a | -0.004 | -0.050 | 2.372 | 2.317 |
| 36 | Fe | a | -0.004 | -0.050 | 2.372 | 2.317 |
| 37 | Fe | b | -0.005 | -0.037 | 2.105 | 2.064 |
| 38 | Fe | b | -0.005 | -0.037 | 2.105 | 2.064 |
Convex Hull: Y-Fe-Ti
Energy above hull 0.016 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 MAGMOM6*0.6 32*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 = 6*0.6 32*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh2 × 2 × 3
Maximum reciprocal spacing0.36976 Å−1
View exact KPOINTS
pymatgen with grid density = 1173 / number of atoms 0 Gamma 2 2 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 |