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YFe11Ti
Ternary
Overview
Magnetic flux density1.449T
Magnetization density0.124μB Å−3
Total spin moment21.032μB cell−1
MP-reference hull distance0.071eV atom−1
Cell volume169.140Å3
Number of atoms13atoms
Chemical system Y-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe11TiY
a, b, c4.808, 4.808, 8.449 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume169.140 Å3
Volume per atom13.011 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP6mm (No. 183)
Crystal systemHexagonal
Point group6mm
Hall symbolP 6 -2
Pearson symbolhP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | 6mm |
| Ti1 | Ti | 1a | 1 | 6mm |
| Fe1 | Fe | 1a | 1 | 6mm |
| Fe2 | Fe | 3c | 3 | 2mm |
| Fe3 | Fe | 2b | 2 | 3m. |
| Fe4 | Fe | 3c | 3 | 2mm |
| Fe5 | Fe | 2b | 2 | 3m. |
Prototype Relationship
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelA12B_hP13_191_cdei_a-001
Cell Magnetization
Total spin moment21.032 μB cell−1
Moment per atom1.618 μB atom−1
Magnetization density0.124 μB Å−3
μ0M1.449 T
PAW-sphere total21.679 μB cell−1
Interstitial remainder-0.647 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.262 μB
Transition-metal sublattice21.941 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.262 | -0.262 | -0.262 to -0.262 |
| Ti | 1 | -0.842 | -0.842 | -0.842 to -0.842 |
| Fe | 11 | 22.783 | 2.071 | 1.854 to 2.637 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.021 | -0.058 | -0.183 | -0.262 |
| 2 | Ti | a | -0.044 | -0.066 | -0.733 | -0.842 |
| 3 | Fe | a | -0.010 | -0.044 | 1.985 | 1.930 |
| 4 | Fe | c | -0.000 | -0.041 | 1.913 | 1.871 |
| 5 | Fe | c | -0.000 | -0.041 | 1.913 | 1.871 |
| 6 | Fe | b | 0.000 | -0.039 | 2.241 | 2.202 |
| 7 | Fe | c | -0.000 | -0.041 | 1.913 | 1.871 |
| 8 | Fe | b | 0.000 | -0.039 | 2.241 | 2.202 |
| 9 | Fe | c | -0.008 | -0.042 | 1.904 | 1.854 |
| 10 | Fe | b | 0.005 | -0.031 | 2.663 | 2.637 |
| 11 | Fe | c | -0.008 | -0.042 | 1.904 | 1.854 |
| 12 | Fe | c | -0.008 | -0.042 | 1.904 | 1.854 |
| 13 | Fe | b | 0.005 | -0.031 | 2.663 | 2.637 |
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
PrecisionNormal
Electronic convergence0.0001 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM2*0.6 11*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 = 2*0.6 11*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 3
Maximum reciprocal spacing0.30180 Å−1
View exact KPOINTS
pymatgen with grid density = 1216 / 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 |