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YNi15Ti
Ternary
Overview
Magnetic flux density0.024T
Magnetization density0.002μB Å−3
Total spin moment-0.862μB cell−1
MP-reference hull distance0.093eV atom−1
Cell volume409.360Å3
Number of atoms34atoms
Chemical system Y-Ni-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi30Ti2Y2
a, b, c3.597, 3.597, 31.639 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume409.360 Å3
Volume per atom12.040 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4mm (No. 107)
Crystal systemTetragonal
Point group4mm
Hall symbolI 4 -2
Pearson symboltI34
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2a | 2 | 4mm |
| Ti1 | Ti | 2a | 2 | 4mm |
| Ni1 | Ni | 2a | 2 | 4mm |
| Ni2 | Ni | 2a | 2 | 4mm |
| Ni3 | Ni | 4b | 4 | 2mm. |
| Ni4 | Ni | 4b | 4 | 2mm. |
| Ni5 | Ni | 2a | 2 | 4mm |
| Ni6 | Ni | 4b | 4 | 2mm. |
| Ni7 | Ni | 2a | 2 | 4mm |
| Ni8 | Ni | 2a | 2 | 4mm |
| Ni9 | Ni | 4b | 4 | 2mm. |
| Ni10 | Ni | 2a | 2 | 4mm |
| Ni11 | Ni | 2a | 2 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment-0.862 μB cell−1
Moment per atom-0.025 μB atom−1
Magnetization density0.002 μB Å−3
μ0M0.024 T
PAW-sphere total-0.914 μB cell−1
Interstitial remainder0.052 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.058 μB
Transition-metal sublattice-0.972 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | 0.058 | 0.029 | 0.029 to 0.029 |
| Ti | 2 | -0.126 | -0.063 | -0.063 to -0.063 |
| Ni | 30 | -0.846 | -0.028 | -0.602 to 0.577 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | 0.002 | 0.005 | 0.022 | 0.029 |
| 2 | Y | a | 0.002 | 0.005 | 0.022 | 0.029 |
| 3 | Ti | a | -0.002 | -0.006 | -0.054 | -0.063 |
| 4 | Ti | a | -0.002 | -0.006 | -0.054 | -0.063 |
| 5 | Ni | a | -0.000 | -0.005 | 0.098 | 0.093 |
| 6 | Ni | a | -0.000 | -0.005 | 0.098 | 0.093 |
| 7 | Ni | a | -0.001 | 0.004 | -0.594 | -0.591 |
| 8 | Ni | a | -0.001 | 0.004 | -0.594 | -0.591 |
| 9 | Ni | b | 0.000 | -0.000 | 0.008 | 0.007 |
| 10 | Ni | b | 0.000 | -0.000 | 0.008 | 0.007 |
| 11 | Ni | b | -0.001 | -0.008 | 0.332 | 0.323 |
| 12 | Ni | b | -0.001 | -0.008 | 0.332 | 0.323 |
| 13 | Ni | b | 0.000 | -0.000 | 0.008 | 0.007 |
| 14 | Ni | b | 0.000 | -0.000 | 0.008 | 0.007 |
| 15 | Ni | b | -0.001 | -0.008 | 0.332 | 0.323 |
| 16 | Ni | b | -0.001 | -0.008 | 0.332 | 0.323 |
| 17 | Ni | a | -0.000 | 0.001 | -0.049 | -0.047 |
| 18 | Ni | a | -0.000 | 0.001 | -0.049 | -0.047 |
| 19 | Ni | b | 0.000 | 0.009 | -0.583 | -0.575 |
| 20 | Ni | b | 0.000 | 0.009 | -0.583 | -0.575 |
| 21 | Ni | a | -0.001 | 0.004 | -0.605 | -0.602 |
| 22 | Ni | a | -0.001 | 0.004 | -0.605 | -0.602 |
| 23 | Ni | a | 0.001 | -0.005 | 0.581 | 0.577 |
| 24 | Ni | a | 0.001 | -0.005 | 0.581 | 0.577 |
| 25 | Ni | b | 0.000 | 0.009 | -0.583 | -0.575 |
| 26 | Ni | b | 0.000 | 0.009 | -0.583 | -0.575 |
| 27 | Ni | b | 0.000 | -0.001 | 0.135 | 0.135 |
| 28 | Ni | b | 0.000 | -0.001 | 0.135 | 0.135 |
| 29 | Ni | a | 0.001 | 0.008 | -0.193 | -0.185 |
| 30 | Ni | a | 0.001 | 0.008 | -0.193 | -0.185 |
| 31 | Ni | b | 0.000 | -0.001 | 0.135 | 0.135 |
| 32 | Ni | b | 0.000 | -0.001 | 0.135 | 0.135 |
| 33 | Ni | a | 0.001 | -0.005 | 0.556 | 0.552 |
| 34 | Ni | a | 0.001 | -0.005 | 0.556 | 0.552 |
Convex Hull: Y-Ni-Ti
Energy above hull 0.093 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 MAGMOM4*0.6 30*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 = 4*0.6 30*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 1
Maximum reciprocal spacing0.29113 Å−1
View exact KPOINTS
pymatgen with grid density = 1324 / 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 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |