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SmNi5
Binary
Overview
Magnetic flux density0.239T
Magnetization density0.021μB Å−3
Total spin moment1.697μB cell−1
MP-reference hull distance0.013eV atom−1
Cell volume82.840Å3
Number of atoms6atoms
Chemical system Sm-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi5Sm
a, b, c4.917, 4.917, 3.956 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume82.840 Å3
Volume per atom13.807 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP6/mmm (No. 191)
Crystal systemHexagonal
Point group6/mmm
Hall symbol-P 6 2
Pearson symbolhP6
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1a | 1 | 6/mmm |
| Ni1 | Ni | 3g | 3 | mmm |
| Ni2 | Ni | 2c | 2 | -6m2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment1.697 μB cell−1
Moment per atom0.283 μB atom−1
Magnetization density0.021 μB Å−3
μ0M0.239 T
PAW-sphere total1.847 μB cell−1
Interstitial remainder-0.150 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.061 μB
Transition-metal sublattice1.908 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 1 | -0.061 | -0.061 | -0.061 to -0.061 |
| Ni | 5 | 1.908 | 0.382 | 0.324 to 0.420 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.001 | -0.007 | -0.054 | -0.061 |
| 2 | Ni | g | 0.000 | -0.006 | 0.426 | 0.420 |
| 3 | Ni | g | 0.000 | -0.006 | 0.426 | 0.420 |
| 4 | Ni | g | 0.000 | -0.006 | 0.426 | 0.420 |
| 5 | Ni | c | 0.001 | -0.007 | 0.331 | 0.324 |
| 6 | Ni | c | 0.001 | -0.007 | 0.331 | 0.324 |
Convex Hull: Sm-Ni
Energy above hull 0.013 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 MAGMOM6*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 = 6 LORBIT = 11 LREAL = Auto LWAVE = False MAGMOM = 6*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 6
Maximum reciprocal spacing0.29509 Å−1
View exact KPOINTS
pymatgen with grid density = 1178 / number of atoms 0 Gamma 5 5 6
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |