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Y2Ni7
Binary
Overview
Magnetic flux density0.142T
Magnetization density0.012μB Å−3
Total spin moment-3.104μB cell−1
MP-reference hull distance0.047eV atom−1
Cell volume254.570Å3
Number of atoms18atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi14Y4
a, b, c4.946, 4.946, 12.017 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume254.570 Å3
Volume per atom14.143 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1c | 1 | 3m. |
| Y2 | Y | 1a | 1 | 3m. |
| Y3 | Y | 1a | 1 | 3m. |
| Y4 | Y | 1a | 1 | 3m. |
| Ni1 | Ni | 3d | 3 | .m. |
| Ni2 | Ni | 1b | 1 | 3m. |
| Ni3 | Ni | 1c | 1 | 3m. |
| Ni4 | Ni | 3d | 3 | .m. |
| Ni5 | Ni | 3d | 3 | .m. |
| Ni6 | Ni | 1b | 1 | 3m. |
| Ni7 | Ni | 1c | 1 | 3m. |
| Ni8 | Ni | 1b | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment-3.104 μB cell−1
Moment per atom-0.172 μB atom−1
Magnetization density0.012 μB Å−3
μ0M0.142 T
PAW-sphere total-3.335 μB cell−1
Interstitial remainder0.231 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.139 μB
Transition-metal sublattice-3.474 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 4 | 0.139 | 0.035 | 0.024 to 0.043 |
| Ni | 14 | -3.474 | -0.248 | -0.353 to -0.128 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | c | 0.001 | 0.005 | 0.018 | 0.024 |
| 2 | Y | a | -0.004 | 0.010 | 0.037 | 0.043 |
| 3 | Y | a | 0.002 | 0.009 | 0.031 | 0.042 |
| 4 | Y | a | 0.000 | 0.006 | 0.023 | 0.030 |
| 5 | Ni | d | -0.001 | 0.005 | -0.357 | -0.353 |
| 6 | Ni | d | -0.001 | 0.005 | -0.357 | -0.353 |
| 7 | Ni | d | -0.001 | 0.005 | -0.357 | -0.353 |
| 8 | Ni | b | -0.000 | 0.004 | -0.150 | -0.146 |
| 9 | Ni | c | -0.005 | 0.003 | -0.284 | -0.286 |
| 10 | Ni | d | -0.000 | 0.001 | -0.129 | -0.128 |
| 11 | Ni | d | -0.000 | 0.001 | -0.129 | -0.128 |
| 12 | Ni | d | -0.000 | 0.001 | -0.129 | -0.128 |
| 13 | Ni | d | -0.000 | 0.003 | -0.230 | -0.228 |
| 14 | Ni | d | -0.000 | 0.003 | -0.230 | -0.228 |
| 15 | Ni | d | -0.000 | 0.003 | -0.230 | -0.228 |
| 16 | Ni | b | -0.001 | 0.004 | -0.319 | -0.315 |
| 17 | Ni | c | -0.001 | 0.004 | -0.283 | -0.280 |
| 18 | Ni | b | -0.001 | 0.005 | -0.324 | -0.320 |
Convex Hull: Y-Ni
Energy above hull 0.047 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 MAGMOM4*0.6 14*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 = 4*0.6 14*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 spacing0.29338 Å−1
View exact KPOINTS
pymatgen with grid density = 1139 / 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 |