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YNi15Ti
Ternary
Overview
Magnetic flux density0.351T
Magnetization density0.030μB Å−3
Total spin moment-6.163μB cell−1
MP-reference hull distance0.084eV atom−1
Cell volume204.960Å3
Number of atoms17atoms
Chemical system Y-Ni-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi15TiY
a, b, c3.599, 3.599, 15.826 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume204.960 Å3
Volume per atom12.056 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | 4/mmm |
| Ti1 | Ti | 1b | 1 | 4/mmm |
| Ni1 | Ni | 1d | 1 | 4/mmm |
| Ni2 | Ni | 4i | 4 | 2mm. |
| Ni3 | Ni | 2h | 2 | 4mm |
| Ni4 | Ni | 2h | 2 | 4mm |
| Ni5 | Ni | 4i | 4 | 2mm. |
| Ni6 | Ni | 2g | 2 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment-6.163 μB cell−1
Moment per atom-0.363 μB atom−1
Magnetization density0.030 μB Å−3
μ0M0.351 T
PAW-sphere total-6.572 μB cell−1
Interstitial remainder0.409 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.080 μB
Transition-metal sublattice-6.652 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | 0.080 | 0.080 | 0.080 to 0.080 |
| Ti | 1 | 0.112 | 0.112 | 0.112 to 0.112 |
| Ni | 15 | -6.764 | -0.451 | -0.658 to -0.091 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | 0.004 | 0.015 | 0.062 | 0.080 |
| 2 | Ti | b | 0.004 | 0.010 | 0.098 | 0.112 |
| 3 | Ni | d | 0.001 | 0.008 | -0.101 | -0.091 |
| 4 | Ni | i | -0.000 | 0.009 | -0.606 | -0.597 |
| 5 | Ni | i | -0.000 | 0.009 | -0.606 | -0.597 |
| 6 | Ni | h | 0.001 | 0.007 | -0.604 | -0.596 |
| 7 | Ni | h | -0.000 | 0.012 | -0.307 | -0.295 |
| 8 | Ni | i | -0.000 | 0.009 | -0.607 | -0.598 |
| 9 | Ni | i | -0.000 | 0.009 | -0.607 | -0.598 |
| 10 | Ni | i | 0.000 | 0.007 | -0.303 | -0.297 |
| 11 | Ni | g | -0.003 | 0.009 | -0.664 | -0.658 |
| 12 | Ni | h | 0.001 | 0.007 | -0.603 | -0.596 |
| 13 | Ni | h | -0.000 | 0.012 | -0.306 | -0.294 |
| 14 | Ni | g | -0.003 | 0.009 | -0.664 | -0.658 |
| 15 | Ni | i | 0.000 | 0.007 | -0.303 | -0.297 |
| 16 | Ni | i | 0.000 | 0.007 | -0.303 | -0.296 |
| 17 | Ni | i | 0.000 | 0.007 | -0.303 | -0.296 |
Convex Hull: Y-Ni-Ti
Energy above hull 0.084 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 MAGMOM2*0.6 15*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 = 2*0.6 15*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 spacing0.39702 Å−1
View exact KPOINTS
pymatgen with grid density = 1300 / 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 |