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YNi3
Binary
Overview
Magnetic flux density0.000T
Magnetization density0.000μB Å−3
Total spin moment0.000μB cell−1
MP-reference hull distance0.100eV atom−1
Cell volume191.470Å3
Number of atoms12atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi9Y3
a, b, c4.040, 4.040, 13.545 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume191.470 Å3
Volume per atom15.956 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR-3m (No. 166)
Crystal systemTrigonal
Point group-3m
Hall symbol-R 3 2"
Pearson symbolhR4
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3a | 3 | -3m |
| Ni1 | Ni | 6c | 6 | 3m |
| Ni2 | Ni | 3b | 3 | -3m |
Prototype Relationship
Parent space groupR-3m (No. 166)
AFLOW ANRL labelA3B_hR4_166_ac_b-001
Cell Magnetization
Total spin moment0.000 μB cell−1
Moment per atom0.000 μB atom−1
Magnetization density0.000 μB Å−3
μ0M0.000 T
PAW-sphere total0.000 μB cell−1
Interstitial remainder0.000 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.000 μB
Transition-metal sublattice0.000 μB
RE–TM alignmentOne_sublattice_near_zero
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | 0.000 | 0.000 | -0.000 to -0.000 |
| Ni | 9 | 0.000 | 0.000 | 0.000 to 0.000 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.000 | -0.000 | 0.000 | -0.000 |
| 2 | Y | a | -0.000 | -0.000 | 0.000 | -0.000 |
| 3 | Y | a | -0.000 | -0.000 | 0.000 | -0.000 |
| 4 | Ni | c | 0.000 | -0.000 | 0.000 | 0.000 |
| 5 | Ni | c | 0.000 | -0.000 | 0.000 | 0.000 |
| 6 | Ni | c | 0.000 | -0.000 | 0.000 | 0.000 |
| 7 | Ni | c | 0.000 | -0.000 | 0.000 | 0.000 |
| 8 | Ni | c | 0.000 | -0.000 | 0.000 | 0.000 |
| 9 | Ni | b | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | Ni | b | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | Ni | c | 0.000 | -0.000 | 0.000 | 0.000 |
| 12 | Ni | b | 0.000 | 0.000 | 0.000 | 0.000 |
Convex Hull: Y-Ni
Energy above hull 0.100 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 9*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 9*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 1
Maximum reciprocal spacing0.46386 Å−1
View exact KPOINTS
pymatgen with grid density = 987 / number of atoms 0 Gamma 6 6 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 |