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YNi4
Binary
Overview
Magnetic flux density0.199T
Magnetization density0.017μB Å−3
Total spin moment-4.736μB cell−1
MP-reference hull distance0.093eV atom−1
Cell volume277.310Å3
Number of atoms20atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi16Y4
a, b, c4.853, 4.853, 13.596 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume277.310 Å3
Volume per atom13.866 Å3 atom−1
Formula units, Z4
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP20
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | 3m. |
| Y2 | Y | 1b | 1 | 3m. |
| Y3 | Y | 1c | 1 | 3m. |
| Y4 | Y | 1c | 1 | 3m. |
| Ni1 | Ni | 3d | 3 | .m. |
| Ni2 | Ni | 3d | 3 | .m. |
| Ni3 | Ni | 1c | 1 | 3m. |
| Ni4 | Ni | 1a | 1 | 3m. |
| Ni5 | Ni | 3d | 3 | .m. |
| Ni6 | Ni | 1a | 1 | 3m. |
| Ni7 | Ni | 1c | 1 | 3m. |
| Ni8 | Ni | 1b | 1 | 3m. |
| Ni9 | Ni | 1b | 1 | 3m. |
| Ni10 | Ni | 1b | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment-4.736 μB cell−1
Moment per atom-0.237 μB atom−1
Magnetization density0.017 μB Å−3
μ0M0.199 T
PAW-sphere total-5.079 μB cell−1
Interstitial remainder0.343 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.182 μB
Transition-metal sublattice-5.261 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 4 | 0.182 | 0.046 | 0.038 to 0.056 |
| Ni | 16 | -5.261 | -0.329 | -0.591 to -0.146 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | 0.004 | 0.008 | 0.045 | 0.056 |
| 2 | Y | b | 0.003 | 0.006 | 0.034 | 0.043 |
| 3 | Y | c | 0.002 | 0.008 | 0.034 | 0.045 |
| 4 | Y | c | -0.007 | 0.010 | 0.035 | 0.038 |
| 5 | Ni | d | -0.002 | 0.007 | -0.468 | -0.462 |
| 6 | Ni | d | -0.002 | 0.004 | -0.327 | -0.324 |
| 7 | Ni | d | -0.002 | 0.004 | -0.327 | -0.324 |
| 8 | Ni | d | -0.002 | 0.004 | -0.327 | -0.324 |
| 9 | Ni | c | -0.003 | 0.005 | -0.371 | -0.368 |
| 10 | Ni | a | -0.001 | 0.006 | -0.247 | -0.242 |
| 11 | Ni | d | -0.002 | 0.007 | -0.468 | -0.462 |
| 12 | Ni | d | -0.002 | 0.007 | -0.468 | -0.462 |
| 13 | Ni | d | 0.000 | 0.003 | -0.174 | -0.171 |
| 14 | Ni | d | 0.000 | 0.003 | -0.174 | -0.171 |
| 15 | Ni | d | 0.000 | 0.003 | -0.174 | -0.171 |
| 16 | Ni | a | 0.001 | 0.004 | -0.151 | -0.146 |
| 17 | Ni | c | -0.007 | 0.005 | -0.589 | -0.591 |
| 18 | Ni | b | -0.001 | 0.006 | -0.407 | -0.402 |
| 19 | Ni | b | -0.007 | 0.007 | -0.425 | -0.425 |
| 20 | Ni | b | -0.003 | 0.007 | -0.221 | -0.216 |
Convex Hull: Y-Ni
Energy above hull 0.093 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 16*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 16*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 spacing0.46213 Å−1
View exact KPOINTS
pymatgen with grid density = 1113 / 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 |