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Y3Ni13
Binary
Overview
Magnetic flux density0.196T
Magnetization density0.017μB Å−3
Total spin moment-3.712μB cell−1
MP-reference hull distance0.074eV atom−1
Cell volume221.010Å3
Number of atoms16atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi13Y3
a, b, c4.917, 4.917, 10.557 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume221.010 Å3
Volume per atom13.813 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP6/mmm (No. 191)
Crystal systemHexagonal
Point group6/mmm
Hall symbol-P 6 2
Pearson symbolhP16
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2e | 2 | 6mm |
| Y2 | Y | 1b | 1 | 6/mmm |
| Ni1 | Ni | 3f | 3 | mmm |
| Ni2 | Ni | 6i | 6 | 2mm |
| Ni3 | Ni | 4h | 4 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment-3.712 μB cell−1
Moment per atom-0.232 μB atom−1
Magnetization density0.017 μB Å−3
μ0M0.196 T
PAW-sphere total-4.021 μB cell−1
Interstitial remainder0.309 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.176 μB
Transition-metal sublattice-4.197 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | 0.176 | 0.059 | 0.058 to 0.060 |
| Ni | 13 | -4.197 | -0.323 | -0.381 to -0.287 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | e | 0.000 | 0.011 | 0.047 | 0.058 |
| 2 | Y | e | 0.000 | 0.011 | 0.047 | 0.058 |
| 3 | Y | b | 0.002 | 0.010 | 0.048 | 0.060 |
| 4 | Ni | f | 0.000 | 0.007 | -0.388 | -0.381 |
| 5 | Ni | i | -0.000 | 0.004 | -0.291 | -0.287 |
| 6 | Ni | f | 0.000 | 0.007 | -0.388 | -0.381 |
| 7 | Ni | f | 0.000 | 0.007 | -0.388 | -0.381 |
| 8 | Ni | i | -0.000 | 0.004 | -0.291 | -0.287 |
| 9 | Ni | i | -0.000 | 0.004 | -0.291 | -0.287 |
| 10 | Ni | i | -0.000 | 0.004 | -0.291 | -0.287 |
| 11 | Ni | i | -0.000 | 0.004 | -0.291 | -0.287 |
| 12 | Ni | h | -0.001 | 0.006 | -0.337 | -0.333 |
| 13 | Ni | h | -0.001 | 0.006 | -0.337 | -0.333 |
| 14 | Ni | h | -0.001 | 0.006 | -0.337 | -0.333 |
| 15 | Ni | i | -0.000 | 0.004 | -0.291 | -0.287 |
| 16 | Ni | h | -0.001 | 0.006 | -0.337 | -0.333 |
Convex Hull: Y-Ni
Energy above hull 0.074 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 MAGMOM3*0.6 13*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 = 3*0.6 13*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 × 2
Maximum reciprocal spacing0.29759 Å−1
View exact KPOINTS
pymatgen with grid density = 1149 / number of atoms 0 Gamma 5 5 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |