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Ce3Te2Se

Alexandria ALEX

Alex-ID: agm034921371 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce3Te2Se
Alex-ID
agm034921371
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.95
ų
Cell a
9.8360
Å
Cell b
9.8360
Å
Cell c
9.8360
Å
α angle
154.13
°
β angle
154.13
°
γ angle
36.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Te2Se
Ce
3.00 · 50.0%
Te
2.00 · 33.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-1.4830
eV/atom
Corrected total energy
-36.4738
eV
Raw total energy
-36.4738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9234
Total magnetisation
3.4324
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

CeTe CeSe

Computed at

2025-04-15 10:10:04

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: agm034921371).

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 agm034921371
data_agm034921371
_cell_length_a     9.83599
_cell_length_b     9.83599
_cell_length_c     9.83599
_cell_angle_alpha  154.12720
_cell_angle_beta   154.12720
_cell_angle_gamma  36.91475
_cell_volume       180.95421
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.84255 0.84255 0.00000 1.00000
  Ce3 Ce 0.15745 0.15745 0.00000 1.00000
  Te1 Te 0.67004 0.67004 0.00000 1.00000
  Te2 Te 0.32996 0.32996 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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