Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
YNi12
Binary
Overview
Magnetic flux density0.481T
Magnetization density0.041μB Å−3
Total spin moment-13.108μB cell−1
MP-reference hull distance0.095eV atom−1
Cell volume317.580Å3
Number of atoms26atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi24Y2
a, b, c3.606, 3.606, 24.427 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume317.580 Å3
Volume per atom12.215 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI26
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2a | 2 | 4/mmm |
| Ni1 | Ni | 8g | 8 | 2mm. |
| Ni2 | Ni | 4d | 4 | -4m2 |
| Ni3 | Ni | 4e | 4 | 4mm |
| Ni4 | Ni | 4e | 4 | 4mm |
| Ni5 | Ni | 4e | 4 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment-13.108 μB cell−1
Moment per atom-0.504 μB atom−1
Magnetization density0.041 μB Å−3
μ0M0.481 T
PAW-sphere total-13.930 μB cell−1
Interstitial remainder0.822 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.126 μB
Transition-metal sublattice-14.056 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | 0.126 | 0.063 | 0.063 to 0.063 |
| Ni | 24 | -14.056 | -0.586 | -0.716 to -0.293 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | 0.004 | 0.009 | 0.050 | 0.063 |
| 2 | Y | a | 0.004 | 0.009 | 0.050 | 0.063 |
| 3 | Ni | g | 0.001 | 0.009 | -0.573 | -0.563 |
| 4 | Ni | g | 0.001 | 0.009 | -0.573 | -0.563 |
| 5 | Ni | g | 0.001 | 0.009 | -0.573 | -0.563 |
| 6 | Ni | g | 0.001 | 0.009 | -0.573 | -0.563 |
| 7 | Ni | g | 0.001 | 0.009 | -0.573 | -0.563 |
| 8 | Ni | g | 0.001 | 0.009 | -0.573 | -0.563 |
| 9 | Ni | g | 0.001 | 0.009 | -0.573 | -0.563 |
| 10 | Ni | g | 0.001 | 0.009 | -0.573 | -0.563 |
| 11 | Ni | d | 0.001 | 0.011 | -0.728 | -0.716 |
| 12 | Ni | d | 0.001 | 0.011 | -0.728 | -0.716 |
| 13 | Ni | d | 0.001 | 0.011 | -0.728 | -0.716 |
| 14 | Ni | d | 0.001 | 0.011 | -0.728 | -0.716 |
| 15 | Ni | e | -0.002 | 0.009 | -0.300 | -0.293 |
| 16 | Ni | e | -0.002 | 0.009 | -0.300 | -0.293 |
| 17 | Ni | e | -0.002 | 0.009 | -0.300 | -0.293 |
| 18 | Ni | e | -0.002 | 0.009 | -0.300 | -0.293 |
| 19 | Ni | e | 0.000 | 0.012 | -0.719 | -0.707 |
| 20 | Ni | e | 0.000 | 0.012 | -0.719 | -0.707 |
| 21 | Ni | e | 0.003 | 0.010 | -0.684 | -0.672 |
| 22 | Ni | e | 0.003 | 0.010 | -0.684 | -0.672 |
| 23 | Ni | e | 0.003 | 0.010 | -0.684 | -0.672 |
| 24 | Ni | e | 0.003 | 0.010 | -0.684 | -0.672 |
| 25 | Ni | e | 0.000 | 0.012 | -0.719 | -0.707 |
| 26 | Ni | e | 0.000 | 0.012 | -0.719 | -0.707 |
Convex Hull: Y-Ni
Energy above hull 0.095 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 MAGMOM2*0.6 24*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 = 2*0.6 24*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 spacing0.29043 Å−1
View exact KPOINTS
pymatgen with grid density = 1310 / 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 |