Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Sm2Ni7
Binary
Overview
Magnetic flux density0.117T
Magnetization density0.010μB Å−3
Total spin moment-5.197μB cell−1
MP-reference hull distance0.059eV atom−1
Cell volume518.640Å3
Number of atoms36atoms
Chemical system Sm-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi28Sm8
a, b, c8.606, 4.975, 12.114 Å
α, β, γ90.000, 89.941, 90.000°
Cell volume518.640 Å3
Volume per atom14.407 Å3 atom−1
Formula units, Z4
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2a | 2 | 3m. |
| Sm2 | Sm | 2c | 2 | 3m. |
| Sm3 | Sm | 2c | 2 | 3m. |
| Sm4 | Sm | 2c | 2 | 3m. |
| Ni1 | Ni | 4d | 4 | .m. |
| Ni2 | Ni | 4d | 4 | .m. |
| Ni3 | Ni | 2d | 2 | .m. |
| Ni4 | Ni | 4d | 4 | .m. |
| Ni5 | Ni | 2b | 2 | 3m. |
| Ni6 | Ni | 2a | 2 | 3m. |
| Ni7 | Ni | 2b | 2 | 3m. |
| Ni8 | Ni | 2d | 2 | .m. |
| Ni9 | Ni | 2a | 2 | 3m. |
| Ni10 | Ni | 2b | 2 | 3m. |
| Ni11 | Ni | 2d | 2 | .m. |
Prototype Relationship
Cell Magnetization
Total spin moment-5.197 μB cell−1
Moment per atom-0.144 μB atom−1
Magnetization density0.010 μB Å−3
μ0M0.117 T
PAW-sphere total-5.698 μB cell−1
Interstitial remainder0.501 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.254 μB
Transition-metal sublattice-5.952 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 8 | 0.254 | 0.032 | 0.020 to 0.042 |
| Ni | 28 | -5.952 | -0.213 | -0.330 to -0.085 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | 0.001 | 0.002 | 0.017 | 0.020 |
| 2 | Sm | a | 0.001 | 0.002 | 0.017 | 0.020 |
| 3 | Sm | c | -0.001 | 0.005 | 0.038 | 0.042 |
| 4 | Sm | c | -0.001 | 0.005 | 0.038 | 0.042 |
| 5 | Sm | c | 0.002 | 0.005 | 0.032 | 0.038 |
| 6 | Sm | c | 0.002 | 0.005 | 0.032 | 0.038 |
| 7 | Sm | c | 0.002 | 0.003 | 0.022 | 0.027 |
| 8 | Sm | c | 0.002 | 0.003 | 0.022 | 0.027 |
| 9 | Ni | d | -0.000 | 0.005 | -0.330 | -0.325 |
| 10 | Ni | d | -0.000 | 0.005 | -0.330 | -0.325 |
| 11 | Ni | d | -0.000 | 0.005 | -0.330 | -0.325 |
| 12 | Ni | d | -0.000 | 0.005 | -0.330 | -0.325 |
| 13 | Ni | d | 0.000 | 0.003 | -0.185 | -0.182 |
| 14 | Ni | d | 0.000 | 0.003 | -0.185 | -0.182 |
| 15 | Ni | d | 0.000 | 0.003 | -0.185 | -0.182 |
| 16 | Ni | d | 0.000 | 0.003 | -0.185 | -0.182 |
| 17 | Ni | d | 0.000 | 0.005 | -0.335 | -0.330 |
| 18 | Ni | d | 0.000 | 0.005 | -0.335 | -0.330 |
| 19 | Ni | d | 0.001 | 0.002 | -0.088 | -0.086 |
| 20 | Ni | d | 0.001 | 0.002 | -0.088 | -0.086 |
| 21 | Ni | d | 0.001 | 0.002 | -0.088 | -0.086 |
| 22 | Ni | d | 0.001 | 0.002 | -0.088 | -0.086 |
| 23 | Ni | b | 0.000 | 0.005 | -0.305 | -0.300 |
| 24 | Ni | b | 0.000 | 0.005 | -0.305 | -0.300 |
| 25 | Ni | a | -0.003 | 0.003 | -0.238 | -0.238 |
| 26 | Ni | a | -0.003 | 0.003 | -0.238 | -0.238 |
| 27 | Ni | b | -0.000 | 0.004 | -0.288 | -0.284 |
| 28 | Ni | b | -0.000 | 0.004 | -0.288 | -0.284 |
| 29 | Ni | d | 0.000 | 0.002 | -0.087 | -0.085 |
| 30 | Ni | d | 0.000 | 0.002 | -0.087 | -0.085 |
| 31 | Ni | a | -0.000 | 0.004 | -0.254 | -0.250 |
| 32 | Ni | a | -0.000 | 0.004 | -0.254 | -0.250 |
| 33 | Ni | b | 0.000 | 0.003 | -0.099 | -0.096 |
| 34 | Ni | b | 0.000 | 0.003 | -0.099 | -0.096 |
| 35 | Ni | d | -0.000 | 0.003 | -0.209 | -0.207 |
| 36 | Ni | d | -0.000 | 0.003 | -0.209 | -0.207 |
Convex Hull: Sm-Ni
Energy above hull 0.059 eV/atom
Reference set loading
Candidates on this hull loading
Open this tab to draw the convex hull.
Hover a point for its formation energy and distance to the hull; click another candidate to open it. Drag to zoom, double-click to reset.
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
Mesh2 × 5 × 2
Maximum reciprocal spacing0.36505 Å−1
View exact KPOINTS
pymatgen with grid density = 1097 / number of atoms 0 Gamma 2 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 |