Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
SmNi17
Binary
Overview
Magnetic flux density0.519T
Magnetization density0.044μB Å−3
Total spin moment9.539μB cell−1
MP-reference hull distance0.054eV atom−1
Cell volume214.440Å3
Number of atoms18atoms
Chemical system Sm-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi17Sm
a, b, c4.955, 4.955, 10.084 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume214.440 Å3
Volume per atom11.913 Å3 atom−1
Formula units, Z1
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 | 1c | 1 | 3m. |
| Ni1 | Ni | 3d | 3 | .m. |
| Ni2 | Ni | 3d | 3 | .m. |
| Ni3 | Ni | 3d | 3 | .m. |
| Ni4 | Ni | 1c | 1 | 3m. |
| Ni5 | Ni | 1a | 1 | 3m. |
| Ni6 | Ni | 1a | 1 | 3m. |
| Ni7 | Ni | 3d | 3 | .m. |
| Ni8 | Ni | 1b | 1 | 3m. |
| Ni9 | Ni | 1b | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment9.539 μB cell−1
Moment per atom0.530 μB atom−1
Magnetization density0.044 μB Å−3
μ0M0.519 T
PAW-sphere total10.121 μB cell−1
Interstitial remainder-0.582 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.082 μB
Transition-metal sublattice10.203 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 1 | -0.082 | -0.082 | -0.082 to -0.082 |
| Ni | 17 | 10.203 | 0.600 | 0.395 to 0.711 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | c | -0.004 | -0.007 | -0.071 | -0.082 |
| 2 | Ni | d | -0.002 | -0.011 | 0.707 | 0.694 |
| 3 | Ni | d | -0.002 | -0.011 | 0.707 | 0.694 |
| 4 | Ni | d | -0.002 | -0.011 | 0.707 | 0.694 |
| 5 | Ni | d | -0.001 | -0.011 | 0.710 | 0.698 |
| 6 | Ni | d | -0.001 | -0.011 | 0.710 | 0.698 |
| 7 | Ni | d | -0.001 | -0.011 | 0.710 | 0.698 |
| 8 | Ni | d | -0.001 | -0.011 | 0.638 | 0.626 |
| 9 | Ni | d | -0.001 | -0.011 | 0.638 | 0.626 |
| 10 | Ni | c | -0.003 | -0.012 | 0.525 | 0.509 |
| 11 | Ni | d | -0.001 | -0.011 | 0.638 | 0.626 |
| 12 | Ni | a | -0.001 | -0.012 | 0.650 | 0.637 |
| 13 | Ni | a | 0.000 | -0.011 | 0.405 | 0.395 |
| 14 | Ni | d | -0.001 | -0.010 | 0.508 | 0.497 |
| 15 | Ni | d | -0.001 | -0.010 | 0.508 | 0.497 |
| 16 | Ni | d | -0.001 | -0.010 | 0.508 | 0.497 |
| 17 | Ni | b | -0.001 | -0.011 | 0.723 | 0.711 |
| 18 | Ni | b | 0.001 | -0.010 | 0.416 | 0.406 |
Convex Hull: Sm-Ni
Energy above hull 0.054 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 MAGMOM18*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 = 18*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 2
Maximum reciprocal spacing0.31155 Å−1
View exact KPOINTS
pymatgen with grid density = 1295 / number of atoms 0 Gamma 5 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 |