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Y3Ni14
Binary
Overview
Magnetic flux density0.221T
Magnetization density0.019μB Å−3
Total spin moment-4.577μB cell−1
MP-reference hull distance0.068eV atom−1
Cell volume240.450Å3
Number of atoms17atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi14Y3
a, b, c4.875, 4.875, 11.684 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume240.450 Å3
Volume per atom14.144 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | -6m2 |
| Y2 | Y | 2g | 2 | 3m. |
| Ni1 | Ni | 3k | 3 | mm2 |
| Ni2 | Ni | 2h | 2 | 3m. |
| Ni3 | Ni | 6n | 6 | .m. |
| Ni4 | Ni | 2i | 2 | 3m. |
| Ni5 | Ni | 1e | 1 | -6m2 |
Prototype Relationship
Cell Magnetization
Total spin moment-4.577 μB cell−1
Moment per atom-0.269 μB atom−1
Magnetization density0.019 μB Å−3
μ0M0.221 T
PAW-sphere total-4.936 μB cell−1
Interstitial remainder0.359 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.184 μB
Transition-metal sublattice-5.120 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | 0.184 | 0.061 | 0.060 to 0.064 |
| Ni | 14 | -5.120 | -0.366 | -0.414 to -0.278 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | 0.002 | 0.011 | 0.051 | 0.064 |
| 2 | Y | g | 0.001 | 0.012 | 0.047 | 0.060 |
| 3 | Y | g | 0.001 | 0.012 | 0.047 | 0.060 |
| 4 | Ni | k | -0.000 | 0.006 | -0.420 | -0.414 |
| 5 | Ni | h | -0.001 | 0.006 | -0.283 | -0.278 |
| 6 | Ni | k | -0.000 | 0.006 | -0.420 | -0.414 |
| 7 | Ni | k | -0.000 | 0.006 | -0.420 | -0.414 |
| 8 | Ni | h | -0.001 | 0.006 | -0.283 | -0.278 |
| 9 | Ni | n | -0.001 | 0.003 | -0.385 | -0.383 |
| 10 | Ni | n | -0.001 | 0.003 | -0.385 | -0.383 |
| 11 | Ni | n | -0.001 | 0.003 | -0.385 | -0.383 |
| 12 | Ni | n | -0.001 | 0.003 | -0.385 | -0.383 |
| 13 | Ni | n | -0.001 | 0.003 | -0.385 | -0.383 |
| 14 | Ni | i | -0.002 | 0.008 | -0.369 | -0.363 |
| 15 | Ni | n | -0.001 | 0.003 | -0.385 | -0.383 |
| 16 | Ni | i | -0.002 | 0.008 | -0.369 | -0.363 |
| 17 | Ni | e | 0.000 | 0.008 | -0.306 | -0.298 |
Convex Hull: Y-Ni
Energy above hull 0.068 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 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 = 3*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 spacing0.29767 Å−1
View exact KPOINTS
pymatgen with grid density = 1165 / 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 |