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YNi16Ti3
Ternary
Overview
Magnetic flux density0.154T
Magnetization density0.013μB Å−3
Total spin moment-3.175μB cell−1
MP-reference hull distance0.099eV atom−1
Cell volume241.240Å3
Number of atoms20atoms
Chemical system Y-Ni-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi16Ti3Y
a, b, c3.647, 3.647, 18.139 Å
α, β, γ90.000, 90.026, 90.000°
Cell volume241.240 Å3
Volume per atom12.062 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4mm (No. 99)
Crystal systemTetragonal
Point group4mm
Hall symbolP 4 -2
Pearson symboltP20
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | 4mm |
| Ti1 | Ti | 1a | 1 | 4mm |
| Ti2 | Ti | 1a | 1 | 4mm |
| Ti3 | Ti | 1b | 1 | 4mm |
| Ni1 | Ni | 2c | 2 | 2mm. |
| Ni2 | Ni | 1b | 1 | 4mm |
| Ni3 | Ni | 2c | 2 | 2mm. |
| Ni4 | Ni | 1b | 1 | 4mm |
| Ni5 | Ni | 1a | 1 | 4mm |
| Ni6 | Ni | 2c | 2 | 2mm. |
| Ni7 | Ni | 2c | 2 | 2mm. |
| Ni8 | Ni | 2c | 2 | 2mm. |
| Ni9 | Ni | 1b | 1 | 4mm |
| Ni10 | Ni | 1a | 1 | 4mm |
| Ni11 | Ni | 1a | 1 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment-3.175 μB cell−1
Moment per atom-0.159 μB atom−1
Magnetization density0.013 μB Å−3
μ0M0.154 T
PAW-sphere total-3.336 μB cell−1
Interstitial remainder0.161 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.001 μB
Transition-metal sublattice-3.335 μB
RE–TM alignmentOne_sublattice_near_zero
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.001 | -0.001 | -0.001 to -0.001 |
| Ti | 3 | 0.112 | 0.037 | -0.013 to 0.074 |
| Ni | 16 | -3.447 | -0.215 | -0.691 to -0.001 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.000 | 0.001 | -0.001 | -0.001 |
| 2 | Ti | a | 0.002 | 0.005 | 0.044 | 0.051 |
| 3 | Ti | a | 0.003 | 0.006 | 0.065 | 0.074 |
| 4 | Ti | b | -0.001 | -0.000 | -0.012 | -0.013 |
| 5 | Ni | c | -0.000 | 0.006 | -0.359 | -0.353 |
| 6 | Ni | b | -0.002 | 0.004 | -0.195 | -0.192 |
| 7 | Ni | c | -0.001 | -0.001 | 0.001 | -0.001 |
| 8 | Ni | b | -0.001 | 0.004 | -0.135 | -0.132 |
| 9 | Ni | a | -0.000 | -0.001 | -0.011 | -0.012 |
| 10 | Ni | c | -0.000 | 0.007 | -0.419 | -0.413 |
| 11 | Ni | c | -0.000 | -0.000 | -0.053 | -0.053 |
| 12 | Ni | c | -0.001 | 0.001 | -0.080 | -0.079 |
| 13 | Ni | b | 0.001 | 0.005 | -0.607 | -0.601 |
| 14 | Ni | a | -0.001 | 0.000 | -0.020 | -0.021 |
| 15 | Ni | c | -0.001 | -0.001 | 0.001 | -0.001 |
| 16 | Ni | c | -0.001 | 0.001 | -0.080 | -0.079 |
| 17 | Ni | a | -0.006 | 0.007 | -0.693 | -0.691 |
| 18 | Ni | c | -0.000 | 0.006 | -0.359 | -0.353 |
| 19 | Ni | c | -0.000 | 0.007 | -0.419 | -0.413 |
| 20 | Ni | c | -0.000 | -0.000 | -0.053 | -0.053 |
Convex Hull: Y-Ni-Ti
Energy above hull 0.099 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 16*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 16*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 spacing0.34639 Å−1
View exact KPOINTS
pymatgen with grid density = 1280 / 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 |