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YNi19
Binary
Overview
Magnetic flux density0.496T
Magnetization density0.043μB Å−3
Total spin moment9.933μB cell−1
MP-reference hull distance0.074eV atom−1
Cell volume233.170Å3
Number of atoms20atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi19Y
a, b, c4.320, 4.320, 14.427 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume233.170 Å3
Volume per atom11.659 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-31m (No. 162)
Crystal systemTrigonal
Point group-3m
Hall symbol-P 3 2
Pearson symbolhP20
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | -3.m |
| Ni1 | Ni | 2d | 2 | 3.2 |
| Ni2 | Ni | 1b | 1 | -3.m |
| Ni3 | Ni | 6k | 6 | ..m |
| Ni4 | Ni | 6k | 6 | ..m |
| Ni5 | Ni | 4h | 4 | 3.. |
Prototype Relationship
Cell Magnetization
Total spin moment9.933 μB cell−1
Moment per atom0.497 μB atom−1
Magnetization density0.043 μB Å−3
μ0M0.496 T
PAW-sphere total10.596 μB cell−1
Interstitial remainder-0.663 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.084 μB
Transition-metal sublattice10.680 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.084 | -0.084 | -0.084 to -0.084 |
| Ni | 19 | 10.680 | 0.562 | 0.357 to 0.706 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.004 | -0.012 | -0.068 | -0.084 |
| 2 | Ni | d | -0.003 | -0.013 | 0.667 | 0.652 |
| 3 | Ni | d | -0.003 | -0.013 | 0.667 | 0.652 |
| 4 | Ni | b | -0.003 | -0.013 | 0.722 | 0.706 |
| 5 | Ni | k | -0.003 | -0.013 | 0.652 | 0.637 |
| 6 | Ni | k | -0.003 | -0.013 | 0.652 | 0.637 |
| 7 | Ni | k | -0.003 | -0.013 | 0.652 | 0.637 |
| 8 | Ni | k | -0.003 | -0.013 | 0.652 | 0.637 |
| 9 | Ni | k | -0.003 | -0.013 | 0.652 | 0.637 |
| 10 | Ni | k | -0.002 | -0.011 | 0.584 | 0.570 |
| 11 | Ni | k | -0.003 | -0.013 | 0.652 | 0.637 |
| 12 | Ni | k | -0.002 | -0.011 | 0.584 | 0.570 |
| 13 | Ni | k | -0.002 | -0.011 | 0.584 | 0.570 |
| 14 | Ni | k | -0.002 | -0.011 | 0.584 | 0.570 |
| 15 | Ni | k | -0.002 | -0.011 | 0.584 | 0.570 |
| 16 | Ni | k | -0.002 | -0.011 | 0.584 | 0.570 |
| 17 | Ni | h | -0.001 | -0.011 | 0.369 | 0.357 |
| 18 | Ni | h | -0.001 | -0.011 | 0.369 | 0.357 |
| 19 | Ni | h | -0.001 | -0.011 | 0.369 | 0.357 |
| 20 | Ni | h | -0.001 | -0.011 | 0.369 | 0.357 |
Convex Hull: Y-Ni
Energy above hull 0.074 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 19*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 19*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 spacing0.43553 Å−1
View exact KPOINTS
pymatgen with grid density = 1365 / 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 |