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Cs(Te2Au)2

Alexandria ALEX

Alex-ID: agm003443443 · Space group: P1 (#1)

Basic Information

Formula
Cs(Te2Au)2
Alex-ID
agm003443443
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
565.12
ų
Cell a
6.5019
Å
Cell b
8.0714
Å
Cell c
12.5063
Å
α angle
88.68
°
β angle
112.27
°
γ angle
110.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Te2Au)2
Cs
2.00 · 14.3%
Te
8.00 · 57.1%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.2866
eV/atom
Corrected total energy
-43.9682
eV
Raw total energy
-43.9682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0914
eV
DOS at Fermi level
4.3359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1714_spg1

Decomposition

CsTe2Au Te2Au

Computed at

2022-02-20 04:59:51.811196

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: agm003443443).

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 agm003443443
data_agm003443443
_cell_length_a     6.50186
_cell_length_b     8.07142
_cell_length_c     12.50630
_cell_angle_alpha  88.68218
_cell_angle_beta   112.27306
_cell_angle_gamma  110.31026
_cell_volume       565.11681
_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 0.32654 0.61813 0.52517 1.00000
  Cs2 Cs 0.85645 0.04786 0.97659 1.00000
  Te1 Te 0.89468 0.22813 0.27272 1.00000
  Te2 Te 0.24983 0.53248 0.19521 1.00000
  Te3 Te 0.05174 0.72706 0.80245 1.00000
  Te4 Te 0.75478 0.14303 0.56171 1.00000
  Te5 Te 0.34641 0.06258 0.30888 1.00000
  Te6 Te 0.23112 0.14229 0.74080 1.00000
  Te7 Te 0.68056 0.51663 0.88393 1.00000
  Te8 Te 0.84323 0.71411 0.22320 1.00000
  Au1 Au 0.67386 0.30381 0.71732 1.00000
  Au2 Au 0.57812 0.88153 0.25443 1.00000
  Au3 Au 0.57606 0.38090 0.24735 1.00000
  Au4 Au 0.18662 0.45146 0.79025 1.00000
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