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YNi19
Binary
Overview
Magnetic flux density0.529T
Magnetization density0.045μB Å−3
Total spin moment-10.422μB cell−1
MP-reference hull distance0.078eV atom−1
Cell volume229.360Å3
Number of atoms20atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi19Y
a, b, c3.600, 3.600, 17.701 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume229.360 Å3
Volume per atom11.468 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP20
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1d | 1 | 4/mmm |
| Ni1 | Ni | 2f | 2 | mmm. |
| Ni2 | Ni | 2h | 2 | 4mm |
| Ni3 | Ni | 2g | 2 | 4mm |
| Ni4 | Ni | 4i | 4 | 2mm. |
| Ni5 | Ni | 2h | 2 | 4mm |
| Ni6 | Ni | 2g | 2 | 4mm |
| Ni7 | Ni | 4i | 4 | 2mm. |
| Ni8 | Ni | 1b | 1 | 4/mmm |
Prototype Relationship
Cell Magnetization
Total spin moment-10.422 μB cell−1
Moment per atom-0.521 μB atom−1
Magnetization density0.045 μB Å−3
μ0M0.529 T
PAW-sphere total-11.026 μB cell−1
Interstitial remainder0.604 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.066 μB
Transition-metal sublattice-11.092 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | 0.066 | 0.066 | 0.066 to 0.066 |
| Ni | 19 | -11.092 | -0.584 | -0.698 to -0.032 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | d | 0.005 | 0.018 | 0.043 | 0.066 |
| 2 | Ni | f | 0.002 | 0.013 | -0.702 | -0.687 |
| 3 | Ni | f | 0.002 | 0.013 | -0.702 | -0.687 |
| 4 | Ni | h | 0.003 | 0.013 | -0.684 | -0.669 |
| 5 | Ni | g | 0.001 | 0.013 | -0.712 | -0.698 |
| 6 | Ni | i | 0.002 | 0.009 | -0.405 | -0.394 |
| 7 | Ni | i | 0.002 | 0.009 | -0.405 | -0.394 |
| 8 | Ni | h | -0.001 | 0.011 | -0.691 | -0.681 |
| 9 | Ni | i | 0.002 | 0.009 | -0.403 | -0.392 |
| 10 | Ni | g | 0.002 | 0.010 | -0.628 | -0.616 |
| 11 | Ni | i | 0.002 | 0.009 | -0.403 | -0.392 |
| 12 | Ni | g | 0.002 | 0.010 | -0.629 | -0.617 |
| 13 | Ni | h | -0.001 | 0.011 | -0.692 | -0.682 |
| 14 | Ni | i | 0.002 | 0.012 | -0.712 | -0.697 |
| 15 | Ni | b | 0.003 | 0.011 | -0.046 | -0.032 |
| 16 | Ni | i | 0.002 | 0.012 | -0.712 | -0.697 |
| 17 | Ni | i | 0.002 | 0.012 | -0.710 | -0.696 |
| 18 | Ni | h | 0.003 | 0.013 | -0.682 | -0.667 |
| 19 | Ni | i | 0.002 | 0.012 | -0.710 | -0.696 |
| 20 | Ni | g | 0.001 | 0.013 | -0.712 | -0.698 |
Convex Hull: Y-Ni
Energy above hull 0.078 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 spacing0.35497 Å−1
View exact KPOINTS
pymatgen with grid density = 1359 / 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 |