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YNi5
Binary
Overview
Magnetic flux density0.245T
Magnetization density0.021μB Å−3
Total spin moment-10.193μB cell−1
MP-reference hull distance0.073eV atom−1
Cell volume484.490Å3
Number of atoms36atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi30Y6
a, b, c4.864, 4.864, 23.648 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume484.490 Å3
Volume per atom13.458 Å3 atom−1
Formula units, Z6
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3a | 3 | 3m |
| Y2 | Y | 3a | 3 | 3m |
| Ni1 | Ni | 9b | 9 | .m |
| Ni2 | Ni | 3a | 3 | 3m |
| Ni3 | Ni | 9b | 9 | .m |
| Ni4 | Ni | 3a | 3 | 3m |
| Ni5 | Ni | 3a | 3 | 3m |
| Ni6 | Ni | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment-10.193 μB cell−1
Moment per atom-0.283 μB atom−1
Magnetization density0.021 μB Å−3
μ0M0.245 T
PAW-sphere total-11.031 μB cell−1
Interstitial remainder0.838 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.402 μB
Transition-metal sublattice-11.433 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | 0.402 | 0.067 | 0.059 to 0.075 |
| Ni | 30 | -11.433 | -0.381 | -0.478 to -0.317 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | 0.004 | 0.011 | 0.044 | 0.059 |
| 2 | Y | a | 0.004 | 0.014 | 0.056 | 0.075 |
| 3 | Y | a | 0.004 | 0.014 | 0.056 | 0.075 |
| 4 | Y | a | 0.004 | 0.014 | 0.056 | 0.075 |
| 5 | Y | a | 0.004 | 0.011 | 0.044 | 0.059 |
| 6 | Y | a | 0.004 | 0.011 | 0.044 | 0.059 |
| 7 | Ni | b | -0.001 | 0.005 | -0.417 | -0.414 |
| 8 | Ni | b | -0.001 | 0.005 | -0.417 | -0.414 |
| 9 | Ni | b | -0.001 | 0.005 | -0.417 | -0.414 |
| 10 | Ni | b | -0.001 | 0.005 | -0.417 | -0.414 |
| 11 | Ni | b | -0.001 | 0.005 | -0.417 | -0.414 |
| 12 | Ni | b | -0.001 | 0.005 | -0.417 | -0.414 |
| 13 | Ni | b | -0.001 | 0.005 | -0.417 | -0.414 |
| 14 | Ni | b | -0.001 | 0.005 | -0.417 | -0.414 |
| 15 | Ni | b | -0.001 | 0.005 | -0.417 | -0.414 |
| 16 | Ni | a | -0.008 | 0.006 | -0.477 | -0.478 |
| 17 | Ni | b | 0.001 | 0.007 | -0.370 | -0.362 |
| 18 | Ni | b | 0.001 | 0.007 | -0.370 | -0.362 |
| 19 | Ni | b | 0.001 | 0.007 | -0.370 | -0.362 |
| 20 | Ni | b | 0.001 | 0.007 | -0.370 | -0.362 |
| 21 | Ni | a | -0.008 | 0.006 | -0.477 | -0.478 |
| 22 | Ni | a | -0.008 | 0.006 | -0.477 | -0.478 |
| 23 | Ni | b | 0.001 | 0.007 | -0.370 | -0.362 |
| 24 | Ni | b | 0.001 | 0.007 | -0.370 | -0.362 |
| 25 | Ni | b | 0.001 | 0.007 | -0.370 | -0.362 |
| 26 | Ni | a | -0.001 | 0.007 | -0.322 | -0.317 |
| 27 | Ni | a | -0.001 | 0.007 | -0.322 | -0.317 |
| 28 | Ni | a | -0.001 | 0.007 | -0.322 | -0.317 |
| 29 | Ni | b | 0.001 | 0.007 | -0.370 | -0.362 |
| 30 | Ni | b | 0.001 | 0.007 | -0.370 | -0.362 |
| 31 | Ni | a | -0.003 | 0.008 | -0.373 | -0.368 |
| 32 | Ni | a | -0.003 | 0.008 | -0.373 | -0.368 |
| 33 | Ni | a | -0.001 | 0.007 | -0.326 | -0.320 |
| 34 | Ni | a | -0.003 | 0.008 | -0.373 | -0.368 |
| 35 | Ni | a | -0.001 | 0.007 | -0.326 | -0.320 |
| 36 | Ni | a | -0.001 | 0.007 | -0.326 | -0.320 |
Convex Hull: Y-Ni
Energy above hull 0.073 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 MAGMOM6*0.6 30*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 = 6*0.6 30*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 × 1
Maximum reciprocal spacing0.29833 Å−1
View exact KPOINTS
pymatgen with grid density = 1173 / 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 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |