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Sm12Tl6Sn

Alexandria ALEX

Alex-ID: agm003689656 · Space group: R-3 (#148)

Basic Information

Formula
Sm12Tl6Sn
Alex-ID
agm003689656
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
604.04
ų
Cell a
9.0512
Å
Cell b
9.0512
Å
Cell c
9.0512
Å
α angle
107.77
°
β angle
107.77
°
γ angle
107.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Tl6Sn
Sm
12.00 · 63.2%
Tl
6.00 · 31.6%
Sn
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-0.1282
eV/atom
Corrected total energy
-77.3190
eV
Raw total energy
-77.3190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.5686
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB6C12_39_spg148

Decomposition

Sm5Tl3 Sm5Sn3 Sm

Computed at

2022-04-13 08:01:39.460076

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003689656).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003689656
data_agm003689656
_cell_length_a     9.05117
_cell_length_b     9.05117
_cell_length_c     9.05117
_cell_angle_alpha  107.77315
_cell_angle_beta   107.77315
_cell_angle_gamma  107.77315
_cell_volume       604.03583
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.92259 0.68320 0.60152 1.00000
  Sm2 Sm 0.60152 0.92259 0.68320 1.00000
  Sm3 Sm 0.68320 0.60152 0.92259 1.00000
  Sm4 Sm 0.07741 0.31680 0.39848 1.00000
  Sm5 Sm 0.39848 0.07741 0.31680 1.00000
  Sm6 Sm 0.31680 0.39848 0.07741 1.00000
  Sm7 Sm 0.02608 0.87776 0.33790 1.00000
  Sm8 Sm 0.12224 0.66210 0.97392 1.00000
  Sm9 Sm 0.66210 0.97392 0.12224 1.00000
  Sm10 Sm 0.97392 0.12224 0.66210 1.00000
  Sm11 Sm 0.87776 0.33790 0.02608 1.00000
  Sm12 Sm 0.33790 0.02608 0.87776 1.00000
  Tl1 Tl 0.64428 0.75590 0.33421 1.00000
  Tl2 Tl 0.66579 0.35572 0.24410 1.00000
  Tl3 Tl 0.24410 0.66579 0.35572 1.00000
  Tl4 Tl 0.35572 0.24410 0.66579 1.00000
  Tl5 Tl 0.33421 0.64428 0.75590 1.00000
  Tl6 Tl 0.75590 0.33421 0.64428 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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