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YNi12
Binary
Overview
Magnetic flux density0.421T
Magnetization density0.036μB Å−3
Total spin moment11.339μB cell−1
MP-reference hull distance0.036eV atom−1
Cell volume314.500Å3
Number of atoms26atoms
Chemical system Y-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi24Y2
a, b, c4.699, 8.188, 8.174 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume314.500 Å3
Volume per atom12.096 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI26
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2a | 2 | 4/mmm |
| Ni1 | Ni | 8i | 8 | m2m. |
| Ni2 | Ni | 8f | 8 | ..2/m |
| Ni3 | Ni | 8j | 8 | m2m. |
Prototype Relationship
Parent space groupI4/mmm (No. 139)
AFLOW ANRL labelA12B_tI26_139_fij_a-001
Cell Magnetization
Total spin moment11.339 μB cell−1
Moment per atom0.436 μB atom−1
Magnetization density0.036 μB Å−3
μ0M0.421 T
PAW-sphere total12.092 μB cell−1
Interstitial remainder-0.753 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.168 μB
Transition-metal sublattice12.260 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.168 | -0.084 | -0.084 to -0.084 |
| Ni | 24 | 12.260 | 0.511 | 0.493 to 0.542 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.003 | -0.015 | -0.066 | -0.084 |
| 2 | Y | a | -0.003 | -0.015 | -0.066 | -0.084 |
| 3 | Ni | i | -0.001 | -0.009 | 0.507 | 0.497 |
| 4 | Ni | i | -0.001 | -0.009 | 0.507 | 0.497 |
| 5 | Ni | i | -0.001 | -0.009 | 0.507 | 0.497 |
| 6 | Ni | i | -0.001 | -0.009 | 0.507 | 0.497 |
| 7 | Ni | f | 0.000 | -0.010 | 0.552 | 0.542 |
| 8 | Ni | f | 0.000 | -0.010 | 0.552 | 0.542 |
| 9 | Ni | f | 0.000 | -0.010 | 0.552 | 0.542 |
| 10 | Ni | f | 0.000 | -0.010 | 0.552 | 0.542 |
| 11 | Ni | f | 0.000 | -0.010 | 0.552 | 0.542 |
| 12 | Ni | f | 0.000 | -0.010 | 0.552 | 0.542 |
| 13 | Ni | f | 0.000 | -0.010 | 0.552 | 0.542 |
| 14 | Ni | f | 0.000 | -0.010 | 0.552 | 0.542 |
| 15 | Ni | i | -0.001 | -0.009 | 0.505 | 0.495 |
| 16 | Ni | i | -0.001 | -0.009 | 0.505 | 0.495 |
| 17 | Ni | i | -0.001 | -0.009 | 0.505 | 0.495 |
| 18 | Ni | i | -0.001 | -0.009 | 0.505 | 0.495 |
| 19 | Ni | j | -0.000 | -0.010 | 0.503 | 0.493 |
| 20 | Ni | j | -0.000 | -0.010 | 0.503 | 0.493 |
| 21 | Ni | j | -0.000 | -0.010 | 0.506 | 0.496 |
| 22 | Ni | j | -0.000 | -0.010 | 0.506 | 0.496 |
| 23 | Ni | j | -0.000 | -0.010 | 0.506 | 0.496 |
| 24 | Ni | j | -0.000 | -0.010 | 0.506 | 0.496 |
| 25 | Ni | j | -0.000 | -0.010 | 0.503 | 0.493 |
| 26 | Ni | j | -0.000 | -0.010 | 0.503 | 0.493 |
Convex Hull: Y-Ni
Energy above hull 0.036 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 24*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 24*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 3 × 3
Maximum reciprocal spacing0.26742 Å−1
View exact KPOINTS
pymatgen with grid density = 1335 / number of atoms 0 Gamma 5 3 3
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 |