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YNi12
Binary
Overview
Magnetic flux density0.445T
Magnetization density0.038μB Å−3
Total spin moment6.099μB cell−1
MP-reference hull distance0.095eV atom−1
Cell volume159.560Å3
Number of atoms13atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi12Y
a, b, c3.625, 3.625, 12.145 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume159.560 Å3
Volume per atom12.274 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | 4/mmm |
| Ni1 | Ni | 2h | 2 | 4mm |
| Ni2 | Ni | 2h | 2 | 4mm |
| Ni3 | Ni | 2f | 2 | mmm. |
| Ni4 | Ni | 2g | 2 | 4mm |
| Ni5 | Ni | 4i | 4 | 2mm. |
Prototype Relationship
Cell Magnetization
Total spin moment6.099 μB cell−1
Moment per atom0.469 μB atom−1
Magnetization density0.038 μB Å−3
μ0M0.445 T
PAW-sphere total6.575 μB cell−1
Interstitial remainder-0.476 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.069 μB
Transition-metal sublattice6.644 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.069 | -0.069 | -0.069 to -0.069 |
| Ni | 12 | 6.644 | 0.554 | 0.258 to 0.704 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.003 | -0.013 | -0.052 | -0.069 |
| 2 | Ni | h | -0.002 | -0.013 | 0.687 | 0.672 |
| 3 | Ni | h | -0.002 | -0.013 | 0.687 | 0.672 |
| 4 | Ni | h | -0.000 | -0.011 | 0.269 | 0.258 |
| 5 | Ni | h | -0.000 | -0.011 | 0.269 | 0.258 |
| 6 | Ni | f | -0.002 | -0.014 | 0.721 | 0.704 |
| 7 | Ni | f | -0.002 | -0.014 | 0.721 | 0.704 |
| 8 | Ni | g | -0.002 | -0.014 | 0.663 | 0.648 |
| 9 | Ni | g | -0.002 | -0.014 | 0.663 | 0.648 |
| 10 | Ni | i | -0.001 | -0.012 | 0.533 | 0.520 |
| 11 | Ni | i | -0.001 | -0.012 | 0.533 | 0.520 |
| 12 | Ni | i | -0.001 | -0.012 | 0.533 | 0.520 |
| 13 | Ni | i | -0.001 | -0.012 | 0.533 | 0.520 |
Convex Hull: Y-Ni
Energy above hull 0.095 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 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
SchemeMonkhorst
Mesh6 × 6 × 2
Maximum reciprocal spacing0.28891 Å−1
View exact KPOINTS
pymatgen with grid density = 1312 / number of atoms 0 Monkhorst 6 6 2
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 |