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CsCu(TeSe2)2

Alexandria ALEX

Alex-ID: agm004774064 · Space group: I-42m (#121)

Basic Information

Formula
CsCu(TeSe2)2
Alex-ID
agm004774064
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
249.38
ų
Cell a
7.3044
Å
Cell b
6.9670
Å
Cell c
6.9670
Å
α angle
84.36
°
β angle
58.38
°
γ angle
58.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu(TeSe2)2
Cs
1.00 · 12.5%
Cu
1.00 · 12.5%
Te
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.2402
eV/atom
Corrected total energy
-27.1840
eV
Raw total energy
-27.1840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.1873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

CsTeSe3 CuSe Te

Computed at

2022-07-14 08:43:00.588238

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: agm004774064).

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 agm004774064
data_agm004774064
_cell_length_a     7.30440
_cell_length_b     6.96699
_cell_length_c     6.96699
_cell_angle_alpha  84.36153
_cell_angle_beta   58.38461
_cell_angle_gamma  58.38461
_cell_volume       249.38179
_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
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.74975 0.25025 1.00000
  Te2 Te 0.50000 0.25025 0.74975 1.00000
  Se1 Se 0.61499 0.54697 0.83845 1.00000
  Se2 Se 0.38501 0.16155 0.45303 1.00000
  Se3 Se 0.00041 0.45303 0.16155 1.00000
  Se4 Se 0.99959 0.83845 0.54697 1.00000
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