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Sm(Tl3Te2)3

Alexandria ALEX

Alex-ID: agm005291099 · Space group: I4/m (#87)

Basic Information

Formula
Sm(Tl3Te2)3
Alex-ID
agm005291099
Elements
3
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
546.45
ų
Cell a
9.2820
Å
Cell b
9.2820
Å
Cell c
9.2820
Å
α angle
122.09
°
β angle
122.09
°
γ angle
86.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Tl3Te2)3
Sm
1.00 · 6.3%
Tl
9.00 · 56.3%
Te
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.4871
eV/atom
Corrected total energy
-52.6634
eV
Raw total energy
-52.6634
eV

Electronic Structure

Indirect band gap
0.5832
eV
Direct band gap
0.8806
eV
DOS at Fermi level
-0.0215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C9_2_spg87

Decomposition

Tl2Te SmTlTe2

Computed at

2023-05-07 11:04:39.199559

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: agm005291099).

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 agm005291099
data_agm005291099
_cell_length_a     9.28205
_cell_length_b     9.28205
_cell_length_c     9.28205
_cell_angle_alpha  122.09007
_cell_angle_beta   122.09007
_cell_angle_gamma  86.41647
_cell_volume       546.45069
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.30905 0.80151 0.79488 1.00000
  Tl3 Tl 0.00663 0.51417 0.20512 1.00000
  Tl4 Tl 0.80151 0.00663 0.49246 1.00000
  Tl5 Tl 0.51417 0.30905 0.50754 1.00000
  Tl6 Tl 0.69095 0.19849 0.20512 1.00000
  Tl7 Tl 0.99337 0.48583 0.79488 1.00000
  Tl8 Tl 0.19849 0.99337 0.50754 1.00000
  Tl9 Tl 0.48583 0.69095 0.49246 1.00000
  Te1 Te 0.23415 0.23415 0.00000 1.00000
  Te2 Te 0.76585 0.76585 0.00000 1.00000
  Te3 Te 0.32523 0.85038 0.17562 1.00000
  Te4 Te 0.67477 0.14962 0.82438 1.00000
  Te5 Te 0.85038 0.67477 0.52515 1.00000
  Te6 Te 0.14962 0.32523 0.47485 1.00000
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