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Y2Ni11
Binary
Overview
Magnetic flux density0.202T
Magnetization density0.017μB Å−3
Total spin moment-5.872μB cell−1
MP-reference hull distance0.083eV atom−1
Cell volume340.040Å3
Number of atoms26atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi22Y4
a, b, c8.431, 4.877, 8.270 Å
α, β, γ90.000, 90.034, 90.000°
Cell volume340.040 Å3
Volume per atom13.078 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupP6/mmm (No. 191)
Crystal systemHexagonal
Point group6/mmm
Hall symbol-P 6 2
Pearson symbolhP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 4e | 4 | 6mm |
| Ni1 | Ni | 4f | 4 | mmm |
| Ni2 | Ni | 8h | 8 | 3m. |
| Ni3 | Ni | 2g | 2 | mmm |
| Ni4 | Ni | 4g | 4 | mmm |
| Ni5 | Ni | 2b | 2 | 6/mmm |
| Ni6 | Ni | 2f | 2 | mmm |
Prototype Relationship
Cell Magnetization
Total spin moment-5.872 μB cell−1
Moment per atom-0.226 μB atom−1
Magnetization density0.017 μB Å−3
μ0M0.202 T
PAW-sphere total-6.468 μB cell−1
Interstitial remainder0.596 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.232 μB
Transition-metal sublattice-6.700 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 4 | 0.232 | 0.058 | 0.058 to 0.058 |
| Ni | 22 | -6.700 | -0.305 | -0.452 to -0.149 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | e | 0.002 | 0.011 | 0.045 | 0.058 |
| 2 | Y | e | 0.002 | 0.011 | 0.045 | 0.058 |
| 3 | Y | e | 0.002 | 0.011 | 0.045 | 0.058 |
| 4 | Y | e | 0.002 | 0.011 | 0.045 | 0.058 |
| 5 | Ni | f | 0.001 | 0.008 | -0.281 | -0.272 |
| 6 | Ni | f | 0.001 | 0.008 | -0.281 | -0.272 |
| 7 | Ni | f | 0.001 | 0.008 | -0.281 | -0.272 |
| 8 | Ni | f | 0.001 | 0.008 | -0.281 | -0.272 |
| 9 | Ni | h | 0.001 | 0.007 | -0.269 | -0.261 |
| 10 | Ni | h | 0.001 | 0.007 | -0.269 | -0.261 |
| 11 | Ni | h | 0.001 | 0.007 | -0.269 | -0.261 |
| 12 | Ni | h | 0.001 | 0.007 | -0.269 | -0.261 |
| 13 | Ni | g | 0.000 | 0.006 | -0.459 | -0.452 |
| 14 | Ni | g | 0.000 | 0.006 | -0.459 | -0.452 |
| 15 | Ni | g | 0.000 | 0.007 | -0.452 | -0.445 |
| 16 | Ni | g | 0.000 | 0.007 | -0.452 | -0.445 |
| 17 | Ni | h | 0.001 | 0.007 | -0.269 | -0.261 |
| 18 | Ni | h | 0.001 | 0.007 | -0.269 | -0.261 |
| 19 | Ni | g | 0.000 | 0.007 | -0.452 | -0.445 |
| 20 | Ni | g | 0.000 | 0.007 | -0.452 | -0.445 |
| 21 | Ni | b | 0.004 | 0.008 | -0.162 | -0.149 |
| 22 | Ni | b | 0.004 | 0.008 | -0.162 | -0.149 |
| 23 | Ni | f | 0.001 | 0.008 | -0.280 | -0.271 |
| 24 | Ni | f | 0.001 | 0.008 | -0.280 | -0.271 |
| 25 | Ni | h | 0.001 | 0.007 | -0.269 | -0.261 |
| 26 | Ni | h | 0.001 | 0.007 | -0.269 | -0.261 |
Convex Hull: Y-Ni
Energy above hull 0.083 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 22*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 22*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh2 × 5 × 3
Maximum reciprocal spacing0.37262 Å−1
View exact KPOINTS
pymatgen with grid density = 1228 / number of atoms 0 Gamma 2 5 3
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 |