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YNi6
Binary
Overview
Magnetic flux density0.307T
Magnetization density0.026μB Å−3
Total spin moment4.759μB cell−1
MP-reference hull distance0.095eV atom−1
Cell volume180.760Å3
Number of atoms14atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi12Y2
a, b, c4.790, 8.690, 4.960 Å
α, β, γ90.000, 118.889, 90.000°
Cell volume180.760 Å3
Volume per atom12.911 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI14
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2b | 2 | 4/mmm |
| Ni1 | Ni | 4h | 4 | m.2m |
| Ni2 | Ni | 4d | 4 | -4m2 |
| Ni3 | Ni | 4h | 4 | m.2m |
Prototype Relationship
Cell Magnetization
Total spin moment4.759 μB cell−1
Moment per atom0.340 μB atom−1
Magnetization density0.026 μB Å−3
μ0M0.307 T
PAW-sphere total5.034 μB cell−1
Interstitial remainder-0.275 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.110 μB
Transition-metal sublattice5.144 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.110 | -0.055 | -0.055 to -0.055 |
| Ni | 12 | 5.144 | 0.429 | 0.363 to 0.547 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.003 | -0.008 | -0.044 | -0.055 |
| 2 | Y | b | -0.003 | -0.008 | -0.044 | -0.055 |
| 3 | Ni | h | 0.002 | -0.007 | 0.381 | 0.376 |
| 4 | Ni | h | 0.002 | -0.007 | 0.381 | 0.376 |
| 5 | Ni | h | 0.002 | -0.007 | 0.381 | 0.376 |
| 6 | Ni | h | 0.002 | -0.007 | 0.381 | 0.376 |
| 7 | Ni | d | 0.001 | -0.004 | 0.550 | 0.547 |
| 8 | Ni | d | 0.001 | -0.004 | 0.550 | 0.547 |
| 9 | Ni | d | 0.001 | -0.004 | 0.550 | 0.547 |
| 10 | Ni | d | 0.001 | -0.004 | 0.550 | 0.547 |
| 11 | Ni | h | 0.003 | -0.007 | 0.367 | 0.363 |
| 12 | Ni | h | 0.003 | -0.007 | 0.367 | 0.363 |
| 13 | Ni | h | 0.003 | -0.007 | 0.367 | 0.363 |
| 14 | Ni | h | 0.003 | -0.007 | 0.367 | 0.363 |
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 MAGMOM2*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 = 2*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
SchemeGamma
Mesh5 × 2 × 5
Maximum reciprocal spacing0.36152 Å−1
View exact KPOINTS
pymatgen with grid density = 1243 / number of atoms 0 Gamma 5 2 5
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 |