Cs5(TeSe3)2

Alexandria ALEX

Alex-ID: agm005654750 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Cs5(TeSe3)2

Alex-ID

agm005654750

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

1,162.18

Å³

Cell a

5.6436

Cell b

14.4027

Cell c

14.2978

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs5(TeSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0719

eV/atom

Formation energy

-0.7424

eV/atom

Corrected total energy

-82.3212

Raw total energy

-82.3212

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.6343

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_69_spg55

Decomposition

Cs2TeSe2 Cs2Se3 Cs2TeSe3

Computed at

2023-06-20 21:58:00.988170

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: agm005654750).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005654750
data_agm005654750
_cell_length_a     5.64362
_cell_length_b     14.40273
_cell_length_c     14.29778
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99981
_cell_angle_gamma  90.00000
_cell_volume       1162.17515
_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 0.50000 0.28354 0.47031 1.00000
  Cs2 Cs 0.50000 0.71646 0.52969 1.00000
  Cs3 Cs 0.50000 0.78354 0.02969 1.00000
  Cs4 Cs 0.50000 0.21646 0.97031 1.00000
  Cs5 Cs 0.50000 0.55294 0.29367 1.00000
  Cs6 Cs 0.50000 0.44706 0.70633 1.00000
  Cs7 Cs 0.50000 0.05294 0.20633 1.00000
  Cs8 Cs 0.50000 0.94706 0.79367 1.00000
  Cs9 Cs 0.50000 0.50000 0.00000 1.00000
  Cs10 Cs 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.30093 0.27063 1.00000
  Te2 Te 1.00000 0.69907 0.72937 1.00000
  Te3 Te 1.00000 0.80093 0.22937 1.00000
  Te4 Te 0.00000 0.19907 0.77063 1.00000
  Se1 Se 0.00000 0.14395 0.36173 1.00000
  Se2 Se 1.00000 0.85605 0.63827 1.00000
  Se3 Se 1.00000 0.64395 0.13827 1.00000
  Se4 Se 0.00000 0.35605 0.86173 1.00000
  Se5 Se 0.50000 0.31106 0.21723 1.00000
  Se6 Se 0.50000 0.68894 0.78277 1.00000
  Se7 Se 0.50000 0.81106 0.28277 1.00000
  Se8 Se 0.50000 0.18894 0.71723 1.00000
  Se9 Se 1.00000 0.42445 0.39994 1.00000
  Se10 Se 0.00000 0.57555 0.60006 1.00000
  Se11 Se 0.00000 0.92445 0.10006 1.00000
  Se12 Se 1.00000 0.07555 0.89994 1.00000

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