Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Sm3Ni12Mn
Ternary
Overview
Magnetic flux density0.357T
Magnetization density0.031μB Å−3
Total spin moment6.979μB cell−1
MP-reference hull distance0.087eV atom−1
Cell volume228.440Å3
Number of atoms16atoms
Chemical system Sm-Ni-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaMnNi12Sm3
a, b, c4.982, 4.982, 10.626 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume228.440 Å3
Volume per atom14.277 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP16
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1a | 1 | 3m. |
| Sm2 | Sm | 1a | 1 | 3m. |
| Sm3 | Sm | 1a | 1 | 3m. |
| Mn1 | Mn | 1b | 1 | 3m. |
| Ni1 | Ni | 3d | 3 | .m. |
| Ni2 | Ni | 1c | 1 | 3m. |
| Ni3 | Ni | 3d | 3 | .m. |
| Ni4 | Ni | 1c | 1 | 3m. |
| Ni5 | Ni | 1b | 1 | 3m. |
| Ni6 | Ni | 3d | 3 | .m. |
Prototype Relationship
Cell Magnetization
Total spin moment6.979 μB cell−1
Moment per atom0.436 μB atom−1
Magnetization density0.031 μB Å−3
μ0M0.357 T
PAW-sphere total7.252 μB cell−1
Interstitial remainder-0.273 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.172 μB
Transition-metal sublattice7.424 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.172 | -0.057 | -0.073 to -0.043 |
| Mn | 1 | 3.236 | 3.236 | 3.236 to 3.236 |
| Ni | 12 | 4.188 | 0.349 | 0.306 to 0.453 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.004 | 0.002 | -0.041 | -0.043 |
| 2 | Sm | a | -0.003 | -0.006 | -0.064 | -0.073 |
| 3 | Sm | a | 0.000 | -0.005 | -0.051 | -0.056 |
| 4 | Mn | b | 0.034 | 0.027 | 3.175 | 3.236 |
| 5 | Ni | d | -0.001 | -0.005 | 0.312 | 0.306 |
| 6 | Ni | d | -0.001 | -0.005 | 0.312 | 0.306 |
| 7 | Ni | c | 0.001 | -0.003 | 0.380 | 0.378 |
| 8 | Ni | d | -0.001 | -0.005 | 0.312 | 0.306 |
| 9 | Ni | d | -0.003 | -0.010 | 0.393 | 0.380 |
| 10 | Ni | d | -0.003 | -0.010 | 0.393 | 0.380 |
| 11 | Ni | c | -0.002 | -0.019 | 0.474 | 0.453 |
| 12 | Ni | b | -0.001 | -0.006 | 0.343 | 0.336 |
| 13 | Ni | d | -0.003 | -0.008 | 0.332 | 0.321 |
| 14 | Ni | d | -0.003 | -0.008 | 0.332 | 0.321 |
| 15 | Ni | d | -0.003 | -0.010 | 0.393 | 0.380 |
| 16 | Ni | d | -0.003 | -0.008 | 0.332 | 0.321 |
Convex Hull: Sm-Ni-Mn
Energy above hull 0.087 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 MAGMOM16*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 = 16*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 spacing0.29566 Å−1
View exact KPOINTS
pymatgen with grid density = 1103 / 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 |
| Mn | PAW_PBE Mn_pv 07Sep2000 | 13.000 | 269.865 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |