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Cs(TeAs)2

Alexandria ALEX

Alex-ID: agm002957769 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs(TeAs)2
Alex-ID
agm002957769
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
364.97
ų
Cell a
9.7276
Å
Cell b
9.7276
Å
Cell c
3.8570
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(TeAs)2
Cs
2.00 · 20.0%
As
4.00 · 40.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2362
eV/atom
Formation energy
-0.1538
eV/atom
Corrected total energy
-34.4155
eV
Raw total energy
-34.4155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Cs2Te3As Cs2Te5 As

Computed at

2017-11-02 18:15:09

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: agm002957769).

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 agm002957769
data_agm002957769
_cell_length_a     9.72761
_cell_length_b     9.72761
_cell_length_c     3.85697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.97066
_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
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  As1 As 0.34842 0.84842 0.00000 1.00000
  As2 As 0.84842 0.65158 0.00000 1.00000
  As3 As 0.65158 0.15158 0.00000 1.00000
  As4 As 0.15158 0.34842 0.00000 1.00000
  Te1 Te 0.21608 0.71608 0.50000 1.00000
  Te2 Te 0.71608 0.78392 0.50000 1.00000
  Te3 Te 0.78392 0.28392 0.50000 1.00000
  Te4 Te 0.28392 0.21608 0.50000 1.00000
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