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YNi17
Binary
Overview
Magnetic flux density0.523T
Magnetization density0.045μB Å−3
Total spin moment9.490μB cell−1
MP-reference hull distance0.095eV atom−1
Cell volume211.440Å3
Number of atoms18atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi17Y
a, b, c3.537, 3.537, 16.897 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume211.440 Å3
Volume per atom11.747 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4mm (No. 99)
Crystal systemTetragonal
Point group4mm
Hall symbolP 4 -2
Pearson symboltP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | 4mm |
| Ni1 | Ni | 2c | 2 | 2mm. |
| Ni2 | Ni | 2c | 2 | 2mm. |
| Ni3 | Ni | 1a | 1 | 4mm |
| Ni4 | Ni | 1b | 1 | 4mm |
| Ni5 | Ni | 2c | 2 | 2mm. |
| Ni6 | Ni | 1a | 1 | 4mm |
| Ni7 | Ni | 2c | 2 | 2mm. |
| Ni8 | Ni | 1b | 1 | 4mm |
| Ni9 | Ni | 1b | 1 | 4mm |
| Ni10 | Ni | 1b | 1 | 4mm |
| Ni11 | Ni | 1a | 1 | 4mm |
| Ni12 | Ni | 1a | 1 | 4mm |
| Ni13 | Ni | 1a | 1 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment9.490 μB cell−1
Moment per atom0.527 μB atom−1
Magnetization density0.045 μB Å−3
μ0M0.523 T
PAW-sphere total10.019 μB cell−1
Interstitial remainder-0.529 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.074 μB
Transition-metal sublattice10.093 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.074 | -0.074 | -0.074 to -0.074 |
| Ni | 17 | 10.093 | 0.594 | 0.026 to 0.716 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.002 | -0.014 | -0.057 | -0.074 |
| 2 | Ni | c | -0.001 | -0.009 | 0.635 | 0.624 |
| 3 | Ni | c | -0.001 | -0.009 | 0.635 | 0.624 |
| 4 | Ni | c | -0.002 | -0.012 | 0.712 | 0.698 |
| 5 | Ni | c | -0.002 | -0.012 | 0.712 | 0.698 |
| 6 | Ni | a | 0.001 | -0.007 | 0.501 | 0.495 |
| 7 | Ni | b | -0.002 | -0.011 | 0.693 | 0.681 |
| 8 | Ni | c | -0.001 | -0.010 | 0.484 | 0.473 |
| 9 | Ni | c | -0.001 | -0.010 | 0.484 | 0.473 |
| 10 | Ni | a | -0.002 | -0.012 | 0.703 | 0.690 |
| 11 | Ni | c | -0.002 | -0.012 | 0.729 | 0.716 |
| 12 | Ni | c | -0.002 | -0.012 | 0.729 | 0.716 |
| 13 | Ni | b | -0.002 | -0.011 | 0.702 | 0.689 |
| 14 | Ni | b | -0.001 | -0.011 | 0.679 | 0.668 |
| 15 | Ni | b | -0.006 | -0.012 | 0.465 | 0.448 |
| 16 | Ni | a | -0.002 | -0.013 | 0.041 | 0.026 |
| 17 | Ni | a | -0.001 | -0.010 | 0.682 | 0.671 |
| 18 | Ni | a | -0.001 | -0.011 | 0.715 | 0.703 |
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 17*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 17*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 spacing0.37186 Å−1
View exact KPOINTS
pymatgen with grid density = 1294 / 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 |