Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
YNi5
Binary
Featured
Overview
Magnetic flux density0.246T
Magnetization density0.021μB Å−3
Total spin moment1.720μB cell−1
MP-reference hull distance0.009eV atom−1
Cell volume81.460Å3
Number of atoms6atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi5Y
a, b, c4.881, 4.881, 3.949 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume81.460 Å3
Volume per atom13.577 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP6/mmm (No. 191)
Crystal systemHexagonal
Point group6/mmm
Hall symbol-P 6 2
Pearson symbolhP6
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | 6/mmm |
| Ni1 | Ni | 3f | 3 | mmm |
| Ni2 | Ni | 2d | 2 | -6m2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment1.720 μB cell−1
Moment per atom0.287 μB atom−1
Magnetization density0.021 μB Å−3
μ0M0.246 T
PAW-sphere total1.860 μB cell−1
Interstitial remainder-0.140 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.062 μB
Transition-metal sublattice1.922 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.062 | -0.062 | -0.062 to -0.062 |
| Ni | 5 | 1.922 | 0.384 | 0.322 to 0.426 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.001 | -0.012 | -0.049 | -0.062 |
| 2 | Ni | f | 0.000 | -0.005 | 0.431 | 0.426 |
| 3 | Ni | f | 0.000 | -0.005 | 0.431 | 0.426 |
| 4 | Ni | f | 0.000 | -0.005 | 0.431 | 0.426 |
| 5 | Ni | d | 0.001 | -0.008 | 0.328 | 0.322 |
| 6 | Ni | d | 0.001 | -0.008 | 0.328 | 0.322 |
Convex Hull: Y-Ni
Energy above hull 0.009 eV/atom
Reference set loading
Candidates on this hull loading
Open this tab to draw the convex hull.
Hover a point for its formation energy and distance to the hull; click another candidate to open it. Drag to zoom, double-click to reset.
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 MAGMOM1*0.6 5*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 = 1*0.6 5*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 × 6
Maximum reciprocal spacing0.29730 Å−1
View exact KPOINTS
pymatgen with grid density = 1178 / number of atoms 0 Gamma 5 5 6
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 |