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Y2Ni15Ti
Ternary
Overview
Magnetic flux density0.186T
Magnetization density0.016μB Å−3
Total spin moment-11.209μB cell−1
MP-reference hull distance0.068eV atom−1
Cell volume699.550Å3
Number of atoms54atoms
Chemical system Y-Ni-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi45Ti3Y6
a, b, c4.803, 4.803, 35.010 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume699.550 Å3
Volume per atom12.955 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3a | 3 | 3m |
| Y2 | Y | 3a | 3 | 3m |
| Ti1 | Ti | 3a | 3 | 3m |
| Ni1 | Ni | 9b | 9 | .m |
| Ni2 | Ni | 9b | 9 | .m |
| Ni3 | Ni | 3a | 3 | 3m |
| Ni4 | Ni | 3a | 3 | 3m |
| Ni5 | Ni | 3a | 3 | 3m |
| Ni6 | Ni | 3a | 3 | 3m |
| Ni7 | Ni | 3a | 3 | 3m |
| Ni8 | Ni | 3a | 3 | 3m |
| Ni9 | Ni | 9b | 9 | .m |
Prototype Relationship
Cell Magnetization
Total spin moment-11.209 μB cell−1
Moment per atom-0.208 μB atom−1
Magnetization density0.016 μB Å−3
μ0M0.186 T
PAW-sphere total-12.198 μB cell−1
Interstitial remainder0.989 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.300 μB
Transition-metal sublattice-12.498 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | 0.300 | 0.050 | 0.049 to 0.051 |
| Ti | 3 | 0.456 | 0.152 | 0.152 to 0.152 |
| Ni | 45 | -12.954 | -0.288 | -0.404 to -0.219 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | 0.002 | 0.010 | 0.037 | 0.049 |
| 2 | Y | a | 0.002 | 0.010 | 0.037 | 0.049 |
| 3 | Y | a | -0.000 | 0.011 | 0.040 | 0.051 |
| 4 | Y | a | -0.000 | 0.011 | 0.040 | 0.051 |
| 5 | Y | a | 0.002 | 0.010 | 0.037 | 0.049 |
| 6 | Y | a | -0.000 | 0.011 | 0.040 | 0.051 |
| 7 | Ti | a | 0.005 | 0.008 | 0.139 | 0.152 |
| 8 | Ti | a | 0.005 | 0.008 | 0.139 | 0.152 |
| 9 | Ti | a | 0.005 | 0.008 | 0.139 | 0.152 |
| 10 | Ni | b | 0.000 | 0.005 | -0.224 | -0.219 |
| 11 | Ni | b | 0.000 | 0.005 | -0.224 | -0.219 |
| 12 | Ni | b | 0.000 | 0.005 | -0.224 | -0.219 |
| 13 | Ni | b | 0.000 | 0.005 | -0.224 | -0.219 |
| 14 | Ni | b | 0.000 | 0.005 | -0.224 | -0.219 |
| 15 | Ni | b | 0.000 | 0.005 | -0.224 | -0.219 |
| 16 | Ni | b | 0.000 | 0.005 | -0.224 | -0.219 |
| 17 | Ni | b | 0.000 | 0.005 | -0.410 | -0.404 |
| 18 | Ni | a | -0.001 | 0.005 | -0.272 | -0.268 |
| 19 | Ni | a | -0.001 | 0.005 | -0.272 | -0.268 |
| 20 | Ni | a | -0.001 | 0.005 | -0.272 | -0.268 |
| 21 | Ni | b | 0.000 | 0.005 | -0.224 | -0.219 |
| 22 | Ni | b | 0.000 | 0.005 | -0.224 | -0.219 |
| 23 | Ni | b | 0.000 | 0.005 | -0.410 | -0.404 |
| 24 | Ni | b | 0.000 | 0.005 | -0.410 | -0.404 |
| 25 | Ni | b | 0.000 | 0.005 | -0.410 | -0.404 |
| 26 | Ni | b | 0.000 | 0.005 | -0.410 | -0.404 |
| 27 | Ni | b | 0.000 | 0.005 | -0.410 | -0.404 |
| 28 | Ni | b | 0.000 | 0.005 | -0.410 | -0.404 |
| 29 | Ni | b | 0.000 | 0.005 | -0.410 | -0.404 |
| 30 | Ni | b | 0.000 | 0.005 | -0.410 | -0.404 |
| 31 | Ni | a | -0.003 | 0.008 | -0.301 | -0.296 |
| 32 | Ni | a | -0.003 | 0.008 | -0.301 | -0.296 |
| 33 | Ni | a | -0.003 | 0.004 | -0.233 | -0.231 |
| 34 | Ni | a | -0.003 | 0.004 | -0.233 | -0.231 |
| 35 | Ni | a | -0.001 | 0.007 | -0.253 | -0.247 |
| 36 | Ni | a | -0.001 | 0.007 | -0.253 | -0.247 |
| 37 | Ni | a | -0.001 | 0.007 | -0.253 | -0.247 |
| 38 | Ni | a | -0.003 | 0.008 | -0.301 | -0.296 |
| 39 | Ni | a | -0.000 | 0.006 | -0.244 | -0.238 |
| 40 | Ni | a | -0.000 | 0.006 | -0.244 | -0.238 |
| 41 | Ni | a | -0.000 | 0.006 | -0.244 | -0.238 |
| 42 | Ni | a | -0.001 | 0.007 | -0.262 | -0.257 |
| 43 | Ni | a | -0.001 | 0.007 | -0.262 | -0.257 |
| 44 | Ni | a | -0.001 | 0.007 | -0.262 | -0.257 |
| 45 | Ni | a | -0.003 | 0.004 | -0.233 | -0.231 |
| 46 | Ni | b | -0.000 | 0.005 | -0.309 | -0.304 |
| 47 | Ni | b | -0.000 | 0.005 | -0.309 | -0.304 |
| 48 | Ni | b | -0.000 | 0.005 | -0.309 | -0.304 |
| 49 | Ni | b | -0.000 | 0.005 | -0.309 | -0.304 |
| 50 | Ni | b | -0.000 | 0.005 | -0.309 | -0.304 |
| 51 | Ni | b | -0.000 | 0.005 | -0.309 | -0.304 |
| 52 | Ni | b | -0.000 | 0.005 | -0.309 | -0.304 |
| 53 | Ni | b | -0.000 | 0.005 | -0.309 | -0.304 |
| 54 | Ni | b | -0.000 | 0.005 | -0.309 | -0.304 |
Convex Hull: Y-Ni-Ti
Energy above hull 0.068 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 MAGMOM9*0.6 45*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 = 9*0.6 45*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 × 1
Maximum reciprocal spacing0.30209 Å−1
View exact KPOINTS
pymatgen with grid density = 1227 / number of atoms 0 Gamma 5 5 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 |