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Cs3Sm3InTe8

Alexandria ALEX

Alex-ID: agm004699596 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs3Sm3InTe8
Alex-ID
agm004699596
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
647.42
ų
Cell a
8.9770
Å
Cell b
8.9899
Å
Cell c
10.6197
Å
α angle
115.11
°
β angle
90.00
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sm3InTe8
Cs
3.00 · 20.0%
Sm
3.00 · 20.0%
In
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-1.1020
eV/atom
Corrected total energy
-61.1728
eV
Raw total energy
-61.1728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Sm2Te5 CsSmTe2 CsInTe2 Sm5Te9

Computed at

2022-07-02 17:55:48.354603

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: agm004699596).

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 agm004699596
data_agm004699596
_cell_length_a     8.97705
_cell_length_b     8.98987
_cell_length_c     10.61970
_cell_angle_alpha  115.10779
_cell_angle_beta   90.00000
_cell_angle_gamma  119.95284
_cell_volume       647.42410
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26840 0.53680 0.30531 1.00000
  Te2 Te 0.73160 0.46320 0.69469 1.00000
  Te3 Te 0.77403 0.54806 0.31134 1.00000
  Te4 Te 0.22597 0.45194 0.68866 1.00000
  Te5 Te 0.77352 0.03748 0.31097 1.00000
  Te6 Te 0.22648 0.96252 0.68903 1.00000
  Te7 Te 0.26396 0.03748 0.31097 1.00000
  Te8 Te 0.73604 0.96252 0.68903 1.00000
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