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Cs(TeH)2

Alexandria ALEX

Alex-ID: agm003394367 · Space group: C2/c (#15)

Basic Information

Formula
Cs(TeH)2
Alex-ID
agm003394367
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
316.55
ų
Cell a
4.3766
Å
Cell b
7.5483
Å
Cell c
12.1977
Å
α angle
123.14
°
β angle
90.00
°
γ angle
106.85
°

Composition

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

Energy & Stability

Energy above hull
0.1914
eV/atom
Formation energy
-0.2183
eV/atom
Corrected total energy
-29.4213
eV
Raw total energy
-29.4213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
3.1864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1758_spg15

Decomposition

Cs2Te5 CsTeH TeH2

Computed at

2022-02-10 19:01:25.625240

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: agm003394367).

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 agm003394367
data_agm003394367
_cell_length_a     4.37662
_cell_length_b     7.54835
_cell_length_c     12.19774
_cell_angle_alpha  123.13979
_cell_angle_beta   90.00000
_cell_angle_gamma  106.85233
_cell_volume       316.55204
_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 0.97927 0.00000 0.25000 1.00000
  Cs2 Cs 0.02073 1.00000 0.75000 1.00000
  Te1 Te 0.61148 0.28432 0.11742 1.00000
  Te2 Te 0.32716 0.71568 0.38258 1.00000
  Te3 Te 0.38852 0.71568 0.88258 1.00000
  Te4 Te 0.67284 0.28432 0.61742 1.00000
  H1 H 0.99429 0.79379 0.42708 1.00000
  H2 H 0.20050 0.20621 0.07292 1.00000
  H3 H 0.00571 0.20621 0.57292 1.00000
  H4 H 0.79950 0.79379 0.92708 1.00000
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