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Cs(GeTe2)2

Alexandria ALEX

Alex-ID: agm005999250 · Space group: P1 (#1)

Basic Information

Formula
Cs(GeTe2)2
Alex-ID
agm005999250
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
532.61
ų
Cell a
11.5147
Å
Cell b
9.4871
Å
Cell c
7.2032
Å
α angle
105.69
°
β angle
113.58
°
γ angle
117.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(GeTe2)2
Cs
2.00 · 14.3%
Ge
4.00 · 28.6%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.2931
eV/atom
Corrected total energy
-49.4194
eV
Raw total energy
-49.4194
eV

Electronic Structure

Indirect band gap
0.5692
eV
Direct band gap
0.6704
eV
DOS at Fermi level
-0.2147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3363_spg1

Decomposition

CsGeTe3 GeTe

Computed at

2023-09-27 03:46:50

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: agm005999250).

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 agm005999250
data_agm005999250
_cell_length_a     11.51469
_cell_length_b     9.48711
_cell_length_c     7.20318
_cell_angle_alpha  105.68699
_cell_angle_beta   113.58151
_cell_angle_gamma  117.25057
_cell_volume       532.60966
_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 0.24654 0.76474 0.61220 1.00000
  Cs2 Cs 0.10872 0.09046 0.14329 1.00000
  Ge1 Ge 0.63798 0.78820 0.07871 1.00000
  Ge2 Ge 0.66880 0.41084 0.84967 1.00000
  Ge3 Ge 0.91266 0.26862 0.60047 1.00000
  Ge4 Ge 0.68606 0.48661 0.36248 1.00000
  Te1 Te 0.95488 0.56916 0.85798 1.00000
  Te2 Te 0.38343 0.30965 0.90951 1.00000
  Te3 Te 0.80812 0.15992 0.15251 1.00000
  Te4 Te 0.47774 0.07288 0.40183 1.00000
  Te5 Te 0.66902 0.96496 0.54165 1.00000
  Te6 Te 0.23173 0.47020 0.95469 1.00000
  Te7 Te 0.89152 0.82746 0.41557 1.00000
  Te8 Te 0.57281 0.56631 0.61945 1.00000
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