Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Sm2Ni11Zn
Ternary
Overview
Magnetic flux density0.209T
Magnetization density0.018μB Å−3
Total spin moment10.215μB cell−1
MP-reference hull distance0.083eV atom−1
Cell volume570.790Å3
Number of atoms42atoms
Chemical system Sm-Ni-Zn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi33Sm6Zn3
a, b, c4.813, 4.813, 28.452 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume570.790 Å3
Volume per atom13.590 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR14
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3a | 3 | 3m |
| Sm2 | Sm | 3a | 3 | 3m |
| Zn1 | Zn | 3a | 3 | 3m |
| Ni1 | Ni | 9b | 9 | .m |
| Ni2 | Ni | 9b | 9 | .m |
| Ni3 | Ni | 3a | 3 | 3m |
| Ni4 | Ni | 3a | 3 | 3m |
| Ni5 | Ni | 3a | 3 | 3m |
| Ni6 | Ni | 3a | 3 | 3m |
| Ni7 | Ni | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment10.215 μB cell−1
Moment per atom0.243 μB atom−1
Magnetization density0.018 μB Å−3
μ0M0.209 T
PAW-sphere total11.043 μB cell−1
Interstitial remainder-0.828 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.288 μB
Transition-metal sublattice11.331 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 6 | -0.288 | -0.048 | -0.049 to -0.047 |
| Zn | 3 | -0.036 | -0.012 | -0.012 to -0.012 |
| Ni | 33 | 11.367 | 0.344 | 0.220 to 0.551 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.003 | -0.005 | -0.041 | -0.049 |
| 2 | Sm | a | -0.004 | -0.004 | -0.040 | -0.047 |
| 3 | Sm | a | -0.004 | -0.004 | -0.040 | -0.047 |
| 4 | Sm | a | -0.004 | -0.004 | -0.040 | -0.047 |
| 5 | Sm | a | -0.003 | -0.005 | -0.041 | -0.049 |
| 6 | Sm | a | -0.003 | -0.005 | -0.041 | -0.049 |
| 7 | Zn | a | 0.001 | -0.012 | -0.002 | -0.012 |
| 8 | Zn | a | 0.001 | -0.012 | -0.002 | -0.012 |
| 9 | Zn | a | 0.001 | -0.012 | -0.002 | -0.012 |
| 10 | Ni | b | -0.000 | -0.005 | 0.262 | 0.256 |
| 11 | Ni | b | -0.000 | -0.005 | 0.262 | 0.256 |
| 12 | Ni | b | -0.000 | -0.005 | 0.262 | 0.256 |
| 13 | Ni | b | -0.000 | -0.005 | 0.262 | 0.256 |
| 14 | Ni | b | -0.000 | -0.005 | 0.262 | 0.256 |
| 15 | Ni | b | -0.000 | -0.005 | 0.262 | 0.256 |
| 16 | Ni | b | -0.000 | -0.005 | 0.262 | 0.256 |
| 17 | Ni | b | 0.001 | -0.006 | 0.466 | 0.461 |
| 18 | Ni | a | 0.006 | -0.005 | 0.551 | 0.551 |
| 19 | Ni | a | 0.006 | -0.005 | 0.551 | 0.551 |
| 20 | Ni | a | 0.006 | -0.005 | 0.551 | 0.551 |
| 21 | Ni | a | 0.002 | -0.007 | 0.336 | 0.332 |
| 22 | Ni | a | 0.002 | -0.007 | 0.336 | 0.332 |
| 23 | Ni | a | 0.002 | -0.007 | 0.336 | 0.332 |
| 24 | Ni | b | -0.000 | -0.005 | 0.262 | 0.256 |
| 25 | Ni | b | -0.000 | -0.005 | 0.262 | 0.256 |
| 26 | Ni | b | 0.001 | -0.006 | 0.466 | 0.461 |
| 27 | Ni | b | 0.001 | -0.006 | 0.466 | 0.461 |
| 28 | Ni | b | 0.001 | -0.006 | 0.466 | 0.461 |
| 29 | Ni | b | 0.001 | -0.006 | 0.466 | 0.461 |
| 30 | Ni | b | 0.001 | -0.006 | 0.466 | 0.461 |
| 31 | Ni | b | 0.001 | -0.006 | 0.466 | 0.461 |
| 32 | Ni | b | 0.001 | -0.006 | 0.466 | 0.461 |
| 33 | Ni | a | -0.000 | -0.004 | 0.240 | 0.236 |
| 34 | Ni | a | -0.000 | -0.004 | 0.240 | 0.236 |
| 35 | Ni | a | -0.000 | -0.005 | 0.225 | 0.220 |
| 36 | Ni | a | -0.000 | -0.005 | 0.225 | 0.220 |
| 37 | Ni | a | -0.000 | -0.005 | 0.225 | 0.220 |
| 38 | Ni | a | 0.001 | -0.007 | 0.305 | 0.299 |
| 39 | Ni | a | 0.001 | -0.007 | 0.305 | 0.299 |
| 40 | Ni | a | 0.001 | -0.007 | 0.305 | 0.299 |
| 41 | Ni | b | 0.001 | -0.006 | 0.466 | 0.461 |
| 42 | Ni | a | -0.000 | -0.004 | 0.240 | 0.236 |
Convex Hull: Sm-Ni-Zn
Energy above hull 0.083 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 MAGMOM6*5.0 3*0.6 33*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 = 6*5.0 3*0.6 33*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 spacing0.30148 Å−1
View exact KPOINTS
pymatgen with grid density = 1189 / 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 |
| Zn | PAW_PBE Zn 06Sep2000 | 12.000 | 276.727 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |