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SmNi5
Binary
Overview
Magnetic flux density0.212T
Magnetization density0.018μB Å−3
Total spin moment-8.970μB cell−1
MP-reference hull distance0.069eV atom−1
Cell volume493.600Å3
Number of atoms36atoms
Chemical system Sm-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi30Sm6
a, b, c8.485, 4.895, 12.216 Å
α, β, γ90.000, 103.363, 90.000°
Cell volume493.600 Å3
Volume per atom13.711 Å3 atom−1
Formula units, Z6
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2a | 2 | 3m |
| Sm2 | Sm | 2a | 2 | 3m |
| Sm3 | Sm | 2a | 2 | 3m |
| Ni1 | Ni | 2b | 2 | .m |
| Ni2 | Ni | 2a | 2 | 3m |
| Ni3 | Ni | 4b | 4 | .m |
| Ni4 | Ni | 2a | 2 | 3m |
| Ni5 | Ni | 4b | 4 | .m |
| Ni6 | Ni | 2b | 2 | .m |
| Ni7 | Ni | 2b | 2 | .m |
| Ni8 | Ni | 2a | 2 | 3m |
| Ni9 | Ni | 4b | 4 | .m |
| Ni10 | Ni | 2a | 2 | 3m |
| Ni11 | Ni | 2a | 2 | 3m |
| Ni12 | Ni | 2a | 2 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment-8.970 μB cell−1
Moment per atom-0.249 μB atom−1
Magnetization density0.018 μB Å−3
μ0M0.212 T
PAW-sphere total-9.808 μB cell−1
Interstitial remainder0.838 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.348 μB
Transition-metal sublattice-10.156 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 6 | 0.348 | 0.058 | 0.054 to 0.060 |
| Ni | 30 | -10.156 | -0.339 | -0.475 to -0.246 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | 0.004 | 0.006 | 0.045 | 0.054 |
| 2 | Sm | a | 0.004 | 0.006 | 0.045 | 0.054 |
| 3 | Sm | a | 0.005 | 0.006 | 0.050 | 0.060 |
| 4 | Sm | a | 0.005 | 0.006 | 0.050 | 0.060 |
| 5 | Sm | a | 0.002 | 0.006 | 0.052 | 0.060 |
| 6 | Sm | a | 0.002 | 0.006 | 0.052 | 0.060 |
| 7 | Ni | b | -0.001 | 0.005 | -0.378 | -0.373 |
| 8 | Ni | b | -0.001 | 0.005 | -0.378 | -0.373 |
| 9 | Ni | a | 0.001 | 0.006 | -0.253 | -0.246 |
| 10 | Ni | a | 0.001 | 0.006 | -0.253 | -0.246 |
| 11 | Ni | b | 0.001 | 0.007 | -0.395 | -0.388 |
| 12 | Ni | b | 0.001 | 0.007 | -0.395 | -0.388 |
| 13 | Ni | b | 0.001 | 0.007 | -0.395 | -0.388 |
| 14 | Ni | b | 0.001 | 0.007 | -0.395 | -0.388 |
| 15 | Ni | a | -0.002 | 0.008 | -0.343 | -0.337 |
| 16 | Ni | a | -0.002 | 0.008 | -0.343 | -0.337 |
| 17 | Ni | b | -0.001 | 0.005 | -0.377 | -0.373 |
| 18 | Ni | b | -0.001 | 0.005 | -0.377 | -0.373 |
| 19 | Ni | b | -0.001 | 0.005 | -0.377 | -0.373 |
| 20 | Ni | b | -0.001 | 0.005 | -0.377 | -0.373 |
| 21 | Ni | b | 0.001 | 0.007 | -0.392 | -0.384 |
| 22 | Ni | b | 0.001 | 0.007 | -0.392 | -0.384 |
| 23 | Ni | b | 0.001 | 0.006 | -0.288 | -0.282 |
| 24 | Ni | b | 0.001 | 0.006 | -0.288 | -0.282 |
| 25 | Ni | a | -0.006 | 0.005 | -0.475 | -0.475 |
| 26 | Ni | a | -0.006 | 0.005 | -0.475 | -0.475 |
| 27 | Ni | b | 0.001 | 0.006 | -0.294 | -0.287 |
| 28 | Ni | b | 0.001 | 0.006 | -0.294 | -0.287 |
| 29 | Ni | a | -0.000 | 0.007 | -0.298 | -0.292 |
| 30 | Ni | a | -0.000 | 0.007 | -0.298 | -0.292 |
| 31 | Ni | b | 0.001 | 0.006 | -0.294 | -0.287 |
| 32 | Ni | b | 0.001 | 0.006 | -0.294 | -0.287 |
| 33 | Ni | a | -0.001 | 0.007 | -0.318 | -0.311 |
| 34 | Ni | a | -0.001 | 0.007 | -0.318 | -0.311 |
| 35 | Ni | a | -0.000 | 0.007 | -0.288 | -0.282 |
| 36 | Ni | a | -0.000 | 0.007 | -0.288 | -0.282 |
Convex Hull: Sm-Ni
Energy above hull 0.069 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 MAGMOM36*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 = 36*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 5 × 2
Maximum reciprocal spacing0.26434 Å−1
View exact KPOINTS
pymatgen with grid density = 1200 / number of atoms 0 Gamma 3 5 2
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 |