Navigation

HEAS Data Platform · Materials Science Database

CsCeTeCl2O3

Alexandria ALEX

Alex-ID: agm010879013 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsCeTeCl2O3
Alex-ID
agm010879013
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
457.87
ų
Cell a
7.0341
Å
Cell b
7.3035
Å
Cell c
9.3292
Å
α angle
95.46
°
β angle
106.20
°
γ angle
86.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCeTeCl2O3
Cs
2.00 · 12.5%
Ce
2.00 · 12.5%
Te
2.00 · 12.5%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-2.4315
eV/atom
Corrected total energy
-93.5332
eV
Raw total energy
-89.3194
eV

Electronic Structure

Indirect band gap
0.1538
eV
Direct band gap
0.1584
eV
DOS at Fermi level
8.5746
Total magnetisation
-2.0435
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

Cs2TeCl6 CeO2 TeO2 CsCl Te

Computed at

2024-04-09 20:49:46.126663

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: agm010879013).

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 agm010879013
data_agm010879013
_cell_length_a     7.03405
_cell_length_b     7.30349
_cell_length_c     9.32924
_cell_angle_alpha  95.45876
_cell_angle_beta   106.19879
_cell_angle_gamma  86.54163
_cell_volume       457.87181
_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 0.72410 0.71026 0.61534 1.00000
  Cs2 Cs 0.27590 0.28974 0.38466 1.00000
  Ce1 Ce 0.64575 0.24633 0.02168 1.00000
  Ce2 Ce 0.35425 0.75367 0.97832 1.00000
  Te1 Te 0.88087 0.72789 0.10200 1.00000
  Te2 Te 0.11913 0.27211 0.89800 1.00000
  Cl1 Cl 0.75459 0.34560 0.33102 1.00000
  Cl2 Cl 0.24541 0.65440 0.66898 1.00000
  Cl3 Cl 0.35824 0.81557 0.28164 1.00000
  Cl4 Cl 0.64176 0.18443 0.71836 1.00000
  O1 O 0.67256 0.56976 0.99525 1.00000
  O2 O 0.32744 0.43024 0.00475 1.00000
  O3 O 0.69510 0.93092 0.06235 1.00000
  O4 O 0.30490 0.06908 0.93765 1.00000
  O5 O 0.99265 0.26299 0.04972 1.00000
  O6 O 0.00735 0.73701 0.95028 1.00000
Get direct link