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CeErTeSe2

Alexandria ALEX

Alex-ID: agm005015364 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
CeErTeSe2
Alex-ID
agm005015364
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
150.09
ų
Cell a
4.6269
Å
Cell b
4.6269
Å
Cell c
7.7367
Å
α angle
107.40
°
β angle
107.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeErTeSe2
Ce
1.00 · 20.0%
Er
1.00 · 20.0%
Te
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3828
eV/atom
Formation energy
-1.3252
eV/atom
Corrected total energy
-27.2456
eV
Raw total energy
-27.2456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
6.4183
Total magnetisation
1.0005
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ce2Te3 Ce2Se3 Er2Se3

Computed at

2022-08-04 17:09:44.677083

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: agm005015364).

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 agm005015364
data_agm005015364
_cell_length_a     4.62687
_cell_length_b     4.62687
_cell_length_c     7.73672
_cell_angle_alpha  107.39874
_cell_angle_beta   107.39874
_cell_angle_gamma  90.00000
_cell_volume       150.08886
_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 0.12965 0.12965 0.25930 1.00000
  Er1 Er 0.86027 0.86027 0.72054 1.00000
  Te1 Te 0.50299 0.50299 0.00598 1.00000
  Se1 Se 0.75355 0.25355 0.50709 1.00000
  Se2 Se 0.25355 0.75355 0.50709 1.00000
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