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SmNi3
Binary
Overview
Magnetic flux density0.063T
Magnetization density0.005μB Å−3
Total spin moment1.642μB cell−1
MP-reference hull distance0.049eV atom−1
Cell volume305.750Å3
Number of atoms20atoms
Chemical system Sm-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi15Sm5
a, b, c4.961, 4.961, 14.346 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume305.750 Å3
Volume per atom15.287 Å3 atom−1
Formula units, Z5
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP20
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1b | 1 | -6m2 |
| Sm2 | Sm | 2i | 2 | 3m. |
| Sm3 | Sm | 2i | 2 | 3m. |
| Ni1 | Ni | 3j | 3 | mm2 |
| Ni2 | Ni | 6n | 6 | .m. |
| Ni3 | Ni | 2h | 2 | 3m. |
| Ni4 | Ni | 2h | 2 | 3m. |
| Ni5 | Ni | 2g | 2 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment1.642 μB cell−1
Moment per atom0.082 μB atom−1
Magnetization density0.005 μB Å−3
μ0M0.063 T
PAW-sphere total1.926 μB cell−1
Interstitial remainder-0.284 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.148 μB
Transition-metal sublattice2.074 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 5 | -0.148 | -0.030 | -0.038 to -0.022 |
| Ni | 15 | 2.074 | 0.138 | -0.007 to 0.276 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | b | -0.003 | -0.002 | -0.018 | -0.022 |
| 2 | Sm | i | -0.001 | -0.002 | -0.022 | -0.025 |
| 3 | Sm | i | -0.001 | -0.002 | -0.022 | -0.025 |
| 4 | Sm | i | -0.001 | -0.004 | -0.033 | -0.038 |
| 5 | Sm | i | -0.001 | -0.004 | -0.033 | -0.038 |
| 6 | Ni | j | -0.000 | -0.006 | 0.282 | 0.276 |
| 7 | Ni | j | -0.000 | -0.006 | 0.282 | 0.276 |
| 8 | Ni | j | -0.000 | -0.006 | 0.282 | 0.276 |
| 9 | Ni | n | -0.000 | -0.003 | 0.084 | 0.081 |
| 10 | Ni | n | -0.000 | -0.003 | 0.084 | 0.081 |
| 11 | Ni | n | -0.000 | -0.003 | 0.084 | 0.081 |
| 12 | Ni | n | -0.000 | -0.003 | 0.084 | 0.081 |
| 13 | Ni | n | -0.000 | -0.003 | 0.084 | 0.081 |
| 14 | Ni | h | 0.000 | -0.004 | 0.208 | 0.204 |
| 15 | Ni | n | -0.000 | -0.003 | 0.084 | 0.081 |
| 16 | Ni | h | 0.000 | -0.004 | 0.208 | 0.204 |
| 17 | Ni | h | -0.000 | -0.004 | -0.003 | -0.007 |
| 18 | Ni | g | -0.000 | -0.004 | 0.188 | 0.183 |
| 19 | Ni | g | -0.000 | -0.004 | 0.188 | 0.183 |
| 20 | Ni | h | -0.000 | -0.004 | -0.003 | -0.007 |
Convex Hull: Sm-Ni
Energy above hull 0.049 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 MAGMOM20*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 = 20*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 1
Maximum reciprocal spacing0.43797 Å−1
View exact KPOINTS
pymatgen with grid density = 1058 / number of atoms 0 Gamma 5 5 1
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 |