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Cs2CeTeSe4

Alexandria ALEX

Alex-ID: agm004765752 · Space group: I-4 (#82)

Basic Information

Formula
Cs2CeTeSe4
Alex-ID
agm004765752
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
327.45
ų
Cell a
7.5238
Å
Cell b
7.5238
Å
Cell c
7.5238
Å
α angle
107.11
°
β angle
110.66
°
γ angle
110.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CeTeSe4
Cs
2.00 · 25.0%
Ce
1.00 · 12.5%
Te
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1981
eV/atom
Formation energy
-0.9529
eV/atom
Corrected total energy
-32.3743
eV
Raw total energy
-32.3743
eV

Electronic Structure

Indirect band gap
0.1614
eV
Direct band gap
0.2097
eV
DOS at Fermi level
5.7452
Total magnetisation
0.0856
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Cs2(CeSe2)3 Cs2TeSe3 Ce2Se5 Cs2Te5

Computed at

2022-07-20 18:45:38.532612

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: agm004765752).

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 agm004765752
data_agm004765752
_cell_length_a     7.52379
_cell_length_b     7.52379
_cell_length_c     7.52379
_cell_angle_alpha  107.11335
_cell_angle_beta   110.66286
_cell_angle_gamma  110.66287
_cell_volume       327.44595
_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 0.75000 0.25000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.25000 0.75000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.56498 0.28864 0.41965 1.00000
  Se2 Se 0.13101 0.27634 0.71136 1.00000
  Se3 Se 0.86899 0.58035 0.14533 1.00000
  Se4 Se 0.43502 0.85467 0.72366 1.00000
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