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Ce(TeSe3)2

Alexandria ALEX

Alex-ID: agm097893751 · Space group: P1 (#1)

Basic Information

Formula
Ce(TeSe3)2
Alex-ID
agm097893751
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.21
ų
Cell a
5.5336
Å
Cell b
6.0983
Å
Cell c
9.8956
Å
α angle
97.38
°
β angle
65.99
°
γ angle
82.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(TeSe3)2
Ce
1.00 · 11.1%
Te
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-0.4473
eV/atom
Corrected total energy
-37.1863
eV
Raw total energy
-37.1863
eV

Electronic Structure

Indirect band gap
0.2808
eV
Direct band gap
0.3822
eV
DOS at Fermi level
-0.1899
Total magnetisation
0.1462
μB

Additional Information

Prototype ID

AB2C6_52_spg2

Decomposition

TeSe TeSe2 Ce2Se5

Computed at

2025-04-08 14:31:14

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: agm097893751).

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 agm097893751
data_agm097893751
_cell_length_a     5.53360
_cell_length_b     6.09831
_cell_length_c     9.89556
_cell_angle_alpha  97.38053
_cell_angle_beta   65.98677
_cell_angle_gamma  82.44501
_cell_volume       296.21461
_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
  Ce1 Ce 0.39082 0.57130 0.27674 1.00000
  Te1 Te 0.85637 0.83226 0.01744 1.00000
  Te2 Te 0.19025 0.96229 0.58602 1.00000
  Se1 Se 0.72574 0.45051 0.95278 1.00000
  Se2 Se 0.35166 0.51812 0.58533 1.00000
  Se3 Se 0.87153 0.69304 0.27999 1.00000
  Se4 Se 0.99638 0.40650 0.53383 1.00000
  Se5 Se 0.39909 0.07368 0.21855 1.00000
  Se6 Se 0.71817 0.99229 0.79932 1.00000
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