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YFe12Ti
Ternary
Featured
Overview
Magnetic flux density1.613T
Magnetization density0.138μB Å−3
Total spin moment77.225μB cell−1
MP-reference hull distance0.083eV atom−1
Cell volume558.180Å3
Number of atoms42atoms
Chemical system Y-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe36Ti3Y3
a, b, c4.072, 4.072, 38.871 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume558.180 Å3
Volume per atom13.290 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR-3m (No. 166)
Crystal systemTrigonal
Point group-3m
Hall symbol-R 3 2"
Pearson symbolhR14
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3b | 3 | -3m |
| Ti1 | Ti | 3a | 3 | -3m |
| Fe1 | Fe | 6c | 6 | 3m |
| Fe2 | Fe | 6c | 6 | 3m |
| Fe3 | Fe | 6c | 6 | 3m |
| Fe4 | Fe | 6c | 6 | 3m |
| Fe5 | Fe | 6c | 6 | 3m |
| Fe6 | Fe | 6c | 6 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment77.225 μB cell−1
Moment per atom1.839 μB atom−1
Magnetization density0.138 μB Å−3
μ0M1.613 T
PAW-sphere total78.648 μB cell−1
Interstitial remainder-1.423 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.486 μB
Transition-metal sublattice79.134 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.486 | -0.162 | -0.162 to -0.162 |
| Ti | 3 | -2.388 | -0.796 | -0.796 to -0.796 |
| Fe | 36 | 81.522 | 2.264 | 1.967 to 2.517 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.013 | -0.026 | -0.124 | -0.162 |
| 2 | Y | b | -0.013 | -0.026 | -0.124 | -0.162 |
| 3 | Y | b | -0.013 | -0.026 | -0.124 | -0.162 |
| 4 | Ti | a | -0.031 | -0.068 | -0.698 | -0.796 |
| 5 | Ti | a | -0.031 | -0.068 | -0.698 | -0.796 |
| 6 | Ti | a | -0.031 | -0.068 | -0.698 | -0.796 |
| 7 | Fe | c | 0.003 | -0.032 | 2.546 | 2.517 |
| 8 | Fe | c | 0.003 | -0.032 | 2.546 | 2.517 |
| 9 | Fe | c | -0.005 | -0.051 | 2.024 | 1.968 |
| 10 | Fe | c | -0.005 | -0.051 | 2.024 | 1.968 |
| 11 | Fe | c | 0.003 | -0.032 | 2.546 | 2.517 |
| 12 | Fe | c | 0.003 | -0.032 | 2.545 | 2.516 |
| 13 | Fe | c | 0.003 | -0.032 | 2.545 | 2.516 |
| 14 | Fe | c | 0.003 | -0.032 | 2.545 | 2.516 |
| 15 | Fe | c | -0.005 | -0.051 | 2.024 | 1.968 |
| 16 | Fe | c | -0.008 | -0.039 | 2.187 | 2.140 |
| 17 | Fe | c | -0.008 | -0.039 | 2.187 | 2.140 |
| 18 | Fe | c | -0.008 | -0.039 | 2.187 | 2.140 |
| 19 | Fe | c | -0.008 | -0.039 | 2.187 | 2.140 |
| 20 | Fe | c | -0.001 | -0.030 | 2.295 | 2.263 |
| 21 | Fe | c | -0.001 | -0.030 | 2.295 | 2.263 |
| 22 | Fe | c | -0.001 | -0.030 | 2.295 | 2.263 |
| 23 | Fe | c | -0.008 | -0.039 | 2.187 | 2.140 |
| 24 | Fe | c | -0.008 | -0.039 | 2.187 | 2.140 |
| 25 | Fe | c | 0.012 | -0.010 | 2.320 | 2.323 |
| 26 | Fe | c | 0.012 | -0.010 | 2.320 | 2.323 |
| 27 | Fe | c | 0.012 | -0.010 | 2.320 | 2.323 |
| 28 | Fe | c | -0.001 | -0.030 | 2.293 | 2.262 |
| 29 | Fe | c | -0.001 | -0.030 | 2.293 | 2.262 |
| 30 | Fe | c | 0.003 | -0.042 | 2.415 | 2.376 |
| 31 | Fe | c | -0.001 | -0.030 | 2.293 | 2.262 |
| 32 | Fe | c | 0.003 | -0.042 | 2.415 | 2.376 |
| 33 | Fe | c | 0.012 | -0.010 | 2.323 | 2.325 |
| 34 | Fe | c | 0.012 | -0.010 | 2.323 | 2.325 |
| 35 | Fe | c | 0.003 | -0.042 | 2.415 | 2.376 |
| 36 | Fe | c | -0.005 | -0.051 | 2.023 | 1.967 |
| 37 | Fe | c | -0.005 | -0.051 | 2.023 | 1.967 |
| 38 | Fe | c | 0.003 | -0.042 | 2.416 | 2.377 |
| 39 | Fe | c | 0.012 | -0.010 | 2.323 | 2.325 |
| 40 | Fe | c | 0.003 | -0.042 | 2.416 | 2.377 |
| 41 | Fe | c | 0.003 | -0.042 | 2.416 | 2.377 |
| 42 | Fe | c | -0.005 | -0.051 | 2.023 | 1.967 |
Convex Hull: Y-Fe-Ti
Energy above hull 0.083 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 MAGMOM6*0.6 36*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 = 6*0.6 36*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 spacing0.29696 Å−1
View exact KPOINTS
pymatgen with grid density = 1251 / 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 |