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YNi5
Binary
Overview
Magnetic flux density0.214T
Magnetization density0.018μB Å−3
Total spin moment13.397μB cell−1
MP-reference hull distance0.056eV atom−1
Cell volume727.730Å3
Number of atoms54atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi45Y9
a, b, c4.863, 4.863, 35.538 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume727.730 Å3
Volume per atom13.476 Å3 atom−1
Formula units, Z9
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 |
| Y3 | Y | 3a | 3 | 3m |
| Ni1 | Ni | 3a | 3 | 3m |
| Ni2 | Ni | 9b | 9 | .m |
| Ni3 | Ni | 3a | 3 | 3m |
| Ni4 | Ni | 3a | 3 | 3m |
| Ni5 | Ni | 9b | 9 | .m |
| Ni6 | Ni | 9b | 9 | .m |
| Ni7 | Ni | 3a | 3 | 3m |
| Ni8 | Ni | 3a | 3 | 3m |
| Ni9 | Ni | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment13.397 μB cell−1
Moment per atom0.248 μB atom−1
Magnetization density0.018 μB Å−3
μ0M0.214 T
PAW-sphere total14.580 μB cell−1
Interstitial remainder-1.183 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.519 μB
Transition-metal sublattice15.099 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 9 | -0.519 | -0.058 | -0.059 to -0.056 |
| Ni | 45 | 15.099 | 0.336 | 0.238 to 0.440 |
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 | -0.003 | -0.011 | -0.042 | -0.056 |
| 3 | Y | a | -0.003 | -0.011 | -0.042 | -0.056 |
| 4 | Y | a | -0.004 | -0.011 | -0.044 | -0.059 |
| 5 | Y | a | -0.004 | -0.011 | -0.044 | -0.059 |
| 6 | Y | a | -0.001 | -0.012 | -0.045 | -0.058 |
| 7 | Y | a | -0.001 | -0.012 | -0.045 | -0.058 |
| 8 | Y | a | -0.001 | -0.012 | -0.045 | -0.058 |
| 9 | Y | a | -0.003 | -0.011 | -0.042 | -0.056 |
| 10 | Ni | a | 0.000 | -0.006 | 0.258 | 0.252 |
| 11 | Ni | b | 0.001 | -0.005 | 0.393 | 0.388 |
| 12 | Ni | a | 0.000 | -0.006 | 0.258 | 0.252 |
| 13 | Ni | a | 0.000 | -0.006 | 0.258 | 0.252 |
| 14 | Ni | a | 0.001 | -0.007 | 0.318 | 0.313 |
| 15 | Ni | a | 0.001 | -0.007 | 0.318 | 0.313 |
| 16 | Ni | a | 0.001 | -0.007 | 0.318 | 0.313 |
| 17 | Ni | a | 0.001 | -0.007 | 0.286 | 0.280 |
| 18 | Ni | b | 0.001 | -0.005 | 0.393 | 0.388 |
| 19 | Ni | b | 0.001 | -0.005 | 0.393 | 0.388 |
| 20 | Ni | b | 0.001 | -0.005 | 0.393 | 0.388 |
| 21 | Ni | b | 0.001 | -0.005 | 0.393 | 0.388 |
| 22 | Ni | b | 0.001 | -0.005 | 0.393 | 0.388 |
| 23 | Ni | b | 0.001 | -0.005 | 0.393 | 0.388 |
| 24 | Ni | b | 0.001 | -0.005 | 0.393 | 0.388 |
| 25 | Ni | b | 0.001 | -0.005 | 0.393 | 0.388 |
| 26 | Ni | b | -0.000 | -0.007 | 0.413 | 0.407 |
| 27 | Ni | a | 0.001 | -0.007 | 0.286 | 0.280 |
| 28 | Ni | a | 0.001 | -0.007 | 0.286 | 0.280 |
| 29 | Ni | b | -0.000 | -0.007 | 0.413 | 0.407 |
| 30 | Ni | b | -0.000 | -0.007 | 0.413 | 0.407 |
| 31 | Ni | b | -0.000 | -0.007 | 0.413 | 0.407 |
| 32 | Ni | b | -0.000 | -0.007 | 0.413 | 0.407 |
| 33 | Ni | b | -0.000 | -0.006 | 0.244 | 0.238 |
| 34 | Ni | b | -0.000 | -0.006 | 0.244 | 0.238 |
| 35 | Ni | b | -0.000 | -0.006 | 0.244 | 0.238 |
| 36 | Ni | b | -0.000 | -0.006 | 0.244 | 0.238 |
| 37 | Ni | b | -0.000 | -0.006 | 0.244 | 0.238 |
| 38 | Ni | b | -0.000 | -0.007 | 0.413 | 0.407 |
| 39 | Ni | b | -0.000 | -0.007 | 0.413 | 0.407 |
| 40 | Ni | b | -0.000 | -0.007 | 0.413 | 0.407 |
| 41 | Ni | b | -0.000 | -0.007 | 0.413 | 0.407 |
| 42 | Ni | a | 0.003 | -0.009 | 0.354 | 0.348 |
| 43 | Ni | a | 0.003 | -0.009 | 0.354 | 0.348 |
| 44 | Ni | a | 0.003 | -0.009 | 0.354 | 0.348 |
| 45 | Ni | a | 0.001 | -0.007 | 0.308 | 0.301 |
| 46 | Ni | a | 0.001 | -0.007 | 0.308 | 0.301 |
| 47 | Ni | a | 0.001 | -0.007 | 0.308 | 0.301 |
| 48 | Ni | a | 0.005 | -0.005 | 0.440 | 0.440 |
| 49 | Ni | a | 0.005 | -0.005 | 0.440 | 0.440 |
| 50 | Ni | b | -0.000 | -0.006 | 0.244 | 0.238 |
| 51 | Ni | b | -0.000 | -0.006 | 0.244 | 0.238 |
| 52 | Ni | b | -0.000 | -0.006 | 0.244 | 0.238 |
| 53 | Ni | b | -0.000 | -0.006 | 0.244 | 0.238 |
| 54 | Ni | a | 0.005 | -0.005 | 0.440 | 0.440 |
Convex Hull: Y-Ni
Energy above hull 0.056 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 MAGMOM9*0.6 45*5.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = All 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 = 9*0.6 45*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 spacing0.29840 Å−1
View exact KPOINTS
pymatgen with grid density = 1193 / 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 |