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Cs2Te

Alexandria ALEX

Alex-ID: agm002190366 · Space group: Fdd2 (#43)

Basic Information

Formula
Cs2Te
Alex-ID
agm002190366
Elements
2
Sites
6
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
347.10
ų
Cell a
5.8791
Å
Cell b
6.3982
Å
Cell c
10.7967
Å
α angle
82.81
°
β angle
74.20
°
γ angle
62.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Te
Cs
4.00 · 66.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.9679
eV/atom
Corrected total energy
-15.5165
eV
Raw total energy
-15.5165
eV

Electronic Structure

Indirect band gap
1.8182
eV
Direct band gap
1.9956
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_92_spg43

Decomposition

Cs2Te

Computed at

2018-05-26 09:06:41

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: agm002190366).

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 agm002190366
data_agm002190366
_cell_length_a     5.87906
_cell_length_b     6.39825
_cell_length_c     10.79672
_cell_angle_alpha  82.81437
_cell_angle_beta   74.20112
_cell_angle_gamma  62.64982
_cell_volume       347.10018
_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 0.66004 0.64138 0.13205 1.00000
  Cs2 Cs 0.43347 0.35862 0.86795 1.00000
  Cs3 Cs 0.05142 0.85862 0.63205 1.00000
  Cs4 Cs 0.54209 0.14138 0.36795 1.00000
  Te1 Te 0.03009 0.00000 0.00000 1.00000
  Te2 Te 0.78009 0.50000 0.50000 1.00000
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