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HEAS Data Platform · Materials Science Database

CsSiAgTe3

Alexandria ALEX

Alex-ID: agm005029331 · Space group: C2/m (#12)

Basic Information

Formula
CsSiAgTe3
Alex-ID
agm005029331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
476.74
ų
Cell a
7.7855
Å
Cell b
7.7855
Å
Cell c
8.9058
Å
α angle
77.82
°
β angle
77.82
°
γ angle
65.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSiAgTe3
Cs
2.00 · 16.7%
Si
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-0.3018
eV/atom
Corrected total energy
-40.7332
eV
Raw total energy
-40.7332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
8.6103
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD3_8_spg12

Decomposition

Si(Ag4Te3)2 CsAg5Te3 Cs2Si2Te5

Computed at

2022-07-26 10:51:54.287667

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: agm005029331).

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 agm005029331
data_agm005029331
_cell_length_a     7.78551
_cell_length_b     7.78551
_cell_length_c     8.90581
_cell_angle_alpha  77.81853
_cell_angle_beta   77.81853
_cell_angle_gamma  65.84466
_cell_volume       476.73532
_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 0.68552 0.68552 0.77686 1.00000
  Cs2 Cs 0.31448 0.31448 0.22314 1.00000
  Si1 Si 0.01296 0.01296 0.86389 1.00000
  Si2 Si 0.98704 0.98704 0.13611 1.00000
  Ag1 Ag 0.23669 0.76331 0.50000 1.00000
  Ag2 Ag 0.76331 0.23669 0.50000 1.00000
  Te1 Te 0.20637 0.20637 0.73546 1.00000
  Te2 Te 0.18018 0.67080 0.80506 1.00000
  Te3 Te 0.67080 0.18018 0.80506 1.00000
  Te4 Te 0.32920 0.81982 0.19494 1.00000
  Te5 Te 0.81982 0.32920 0.19494 1.00000
  Te6 Te 0.79363 0.79363 0.26454 1.00000
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