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Sm2Ni11
Binary
Overview
Magnetic flux density0.200T
Magnetization density0.017μB Å−3
Total spin moment5.943μB cell−1
MP-reference hull distance0.091eV atom−1
Cell volume345.260Å3
Number of atoms26atoms
Chemical system Sm-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi22Sm4
a, b, c8.479, 4.902, 8.307 Å
α, β, γ90.000, 89.976, 90.000°
Cell volume345.260 Å3
Volume per atom13.279 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupP6/mmm (No. 191)
Crystal systemHexagonal
Point group6/mmm
Hall symbol-P 6 2
Pearson symbolhP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 4e | 4 | 6mm |
| Ni1 | Ni | 8h | 8 | 3m. |
| Ni2 | Ni | 2b | 2 | 6/mmm |
| Ni3 | Ni | 2f | 2 | mmm |
| Ni4 | Ni | 4f | 4 | mmm |
| Ni5 | Ni | 4g | 4 | mmm |
| Ni6 | Ni | 2g | 2 | mmm |
Prototype Relationship
Cell Magnetization
Total spin moment5.943 μB cell−1
Moment per atom0.229 μB atom−1
Magnetization density0.017 μB Å−3
μ0M0.200 T
PAW-sphere total6.558 μB cell−1
Interstitial remainder-0.615 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.220 μB
Transition-metal sublattice6.778 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 4 | -0.220 | -0.055 | -0.055 to -0.055 |
| Ni | 22 | 6.778 | 0.308 | 0.134 to 0.449 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | e | -0.003 | -0.006 | -0.047 | -0.055 |
| 2 | Sm | e | -0.003 | -0.006 | -0.047 | -0.055 |
| 3 | Sm | e | -0.003 | -0.006 | -0.047 | -0.055 |
| 4 | Sm | e | -0.003 | -0.006 | -0.047 | -0.055 |
| 5 | Ni | h | -0.001 | -0.007 | 0.271 | 0.263 |
| 6 | Ni | h | -0.001 | -0.007 | 0.271 | 0.263 |
| 7 | Ni | b | -0.004 | -0.008 | 0.146 | 0.134 |
| 8 | Ni | b | -0.004 | -0.008 | 0.146 | 0.134 |
| 9 | Ni | f | -0.002 | -0.008 | 0.293 | 0.284 |
| 10 | Ni | f | -0.002 | -0.008 | 0.293 | 0.284 |
| 11 | Ni | h | -0.001 | -0.007 | 0.271 | 0.263 |
| 12 | Ni | h | -0.001 | -0.007 | 0.271 | 0.263 |
| 13 | Ni | f | -0.001 | -0.008 | 0.297 | 0.289 |
| 14 | Ni | f | -0.001 | -0.008 | 0.297 | 0.289 |
| 15 | Ni | f | -0.001 | -0.008 | 0.297 | 0.289 |
| 16 | Ni | f | -0.001 | -0.008 | 0.297 | 0.289 |
| 17 | Ni | g | -0.000 | -0.007 | 0.454 | 0.446 |
| 18 | Ni | g | -0.000 | -0.007 | 0.454 | 0.446 |
| 19 | Ni | g | -0.000 | -0.007 | 0.456 | 0.449 |
| 20 | Ni | g | -0.000 | -0.007 | 0.456 | 0.449 |
| 21 | Ni | h | -0.001 | -0.007 | 0.271 | 0.263 |
| 22 | Ni | h | -0.001 | -0.007 | 0.271 | 0.263 |
| 23 | Ni | h | -0.001 | -0.007 | 0.271 | 0.263 |
| 24 | Ni | h | -0.001 | -0.007 | 0.271 | 0.263 |
| 25 | Ni | g | -0.000 | -0.007 | 0.454 | 0.446 |
| 26 | Ni | g | -0.000 | -0.007 | 0.454 | 0.446 |
Convex Hull: Sm-Ni
Energy above hull 0.091 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 MAGMOM26*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 = 26*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh2 × 5 × 3
Maximum reciprocal spacing0.37052 Å−1
View exact KPOINTS
pymatgen with grid density = 1189 / number of atoms 0 Gamma 2 5 3
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 |