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Cs2Te4Se

Alexandria ALEX

Alex-ID: agm095966626 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Cs2Te4Se
Alex-ID
agm095966626
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
331.97
ų
Cell a
4.2812
Å
Cell b
6.5746
Å
Cell c
11.7942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Te4Se
Cs
2.00 · 28.6%
Te
4.00 · 57.1%
Se
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.4775
eV/atom
Corrected total energy
-21.1129
eV
Raw total energy
-21.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
2.0483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

Cs2Te5 Cs2TeSe3 Te

Computed at

2025-04-11 12:33:46

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: agm095966626).

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 agm095966626
data_agm095966626
_cell_length_a     4.28115
_cell_length_b     6.57458
_cell_length_c     11.79421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.96900
_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 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.67472 1.00000
  Te2 Te 0.50000 0.50000 0.14802 1.00000
  Te3 Te 0.50000 0.50000 0.85198 1.00000
  Te4 Te 0.00000 0.50000 0.32528 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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