Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
YNi12
Binary
Overview
Magnetic flux density0.437T
Magnetization density0.037μB Å−3
Total spin moment5.952μB cell−1
MP-reference hull distance0.092eV atom−1
Cell volume158.700Å3
Number of atoms13atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi12Y
a, b, c4.746, 4.746, 8.135 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume158.700 Å3
Volume per atom12.208 Å3 atom−1
Formula units, Z1
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 | 1b | 1 | 6/mmm |
| Ni1 | Ni | 6i | 6 | 2mm |
| Ni2 | Ni | 2d | 2 | -6m2 |
| Ni3 | Ni | 2e | 2 | 6mm |
| Ni4 | Ni | 2c | 2 | -6m2 |
Prototype Relationship
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelA12B_hP13_191_cdei_a-001
Cell Magnetization
Total spin moment5.952 μB cell−1
Moment per atom0.458 μB atom−1
Magnetization density0.037 μB Å−3
μ0M0.437 T
PAW-sphere total6.323 μB cell−1
Interstitial remainder-0.371 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.075 μB
Transition-metal sublattice6.398 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.075 | -0.075 | -0.075 to -0.075 |
| Ni | 12 | 6.398 | 0.533 | 0.289 to 0.685 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.004 | -0.015 | -0.055 | -0.075 |
| 2 | Ni | i | 0.001 | -0.010 | 0.572 | 0.563 |
| 3 | Ni | i | 0.001 | -0.010 | 0.572 | 0.563 |
| 4 | Ni | i | 0.001 | -0.010 | 0.572 | 0.563 |
| 5 | Ni | i | 0.001 | -0.010 | 0.572 | 0.563 |
| 6 | Ni | i | 0.001 | -0.010 | 0.572 | 0.563 |
| 7 | Ni | i | 0.001 | -0.010 | 0.572 | 0.563 |
| 8 | Ni | d | -0.000 | -0.012 | 0.300 | 0.289 |
| 9 | Ni | d | -0.000 | -0.012 | 0.300 | 0.289 |
| 10 | Ni | e | -0.000 | -0.009 | 0.694 | 0.685 |
| 11 | Ni | c | 0.000 | -0.008 | 0.543 | 0.536 |
| 12 | Ni | c | 0.000 | -0.008 | 0.543 | 0.536 |
| 13 | Ni | e | -0.000 | -0.009 | 0.694 | 0.685 |
Convex Hull: Y-Ni
Energy above hull 0.092 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 12*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 12*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 × 3
Maximum reciprocal spacing0.30574 Å−1
View exact KPOINTS
pymatgen with grid density = 1244 / number of atoms 0 Gamma 5 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 |