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Cs5(TeH2)2

Alexandria ALEX

Alex-ID: agm003364641 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(TeH2)2
Alex-ID
agm003364641
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.08
ų
Cell a
8.1239
Å
Cell b
7.9051
Å
Cell c
8.4917
Å
α angle
89.47
°
β angle
61.42
°
γ angle
59.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(TeH2)2
Cs
5.00 · 45.5%
Te
2.00 · 18.2%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2175
eV/atom
Formation energy
-0.4300
eV/atom
Corrected total energy
-28.2541
eV
Raw total energy
-28.2541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_388_spg12

Decomposition

Cs2TeH2 Cs2Te CsH

Computed at

2022-02-05 05:06:19.075895

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: agm003364641).

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 agm003364641
data_agm003364641
_cell_length_a     8.12386
_cell_length_b     7.90508
_cell_length_c     8.49166
_cell_angle_alpha  89.46642
_cell_angle_beta   61.42274
_cell_angle_gamma  59.08020
_cell_volume       390.07508
_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 0.23068 0.23516 0.81428 1.00000
  Cs2 Cs 0.76932 0.76484 0.18572 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  Cs4 Cs 0.71987 0.23516 0.81428 1.00000
  Cs5 Cs 0.28013 0.76484 0.18572 1.00000
  Te1 Te 0.29517 0.72895 0.68071 1.00000
  Te2 Te 0.70483 0.27105 0.31929 1.00000
  H1 H 0.45663 0.05812 0.02861 1.00000
  H2 H 0.54337 0.94188 0.97139 1.00000
  H3 H 0.76516 0.57132 0.89836 1.00000
  H4 H 0.23484 0.42868 0.10164 1.00000
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