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Cs3CeTe3

Alexandria ALEX

Alex-ID: agm003544934 · Space group: C2/m (#12)

Basic Information

Formula
Cs3CeTe3
Alex-ID
agm003544934
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
802.06
ų
Cell a
9.7014
Å
Cell b
9.7014
Å
Cell c
9.4547
Å
α angle
95.50
°
β angle
95.50
°
γ angle
113.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3CeTe3
Cs
6.00 · 42.9%
Ce
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-1.1467
eV/atom
Corrected total energy
-51.9104
eV
Raw total energy
-51.9104
eV

Electronic Structure

Indirect band gap
0.0235
eV
Direct band gap
0.0341
eV
DOS at Fermi level
17.0588
Total magnetisation
2.0002
μB

Additional Information

Prototype ID

AB3C3_326_spg12

Decomposition

CsCeTe2 Cs2Te

Computed at

2022-04-04 11:12:41.405459

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: agm003544934).

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 agm003544934
data_agm003544934
_cell_length_a     9.70142
_cell_length_b     9.70142
_cell_length_c     9.45469
_cell_angle_alpha  95.49631
_cell_angle_beta   95.49631
_cell_angle_gamma  113.72288
_cell_volume       802.05903
_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 0.61705 0.61705 0.36687 1.00000
  Cs2 Cs 0.17760 0.82240 0.50000 1.00000
  Cs3 Cs 0.82240 0.17760 0.50000 1.00000
  Cs4 Cs 0.24367 0.75633 0.00000 1.00000
  Cs5 Cs 0.75633 0.24367 0.00000 1.00000
  Cs6 Cs 0.38295 0.38295 0.63313 1.00000
  Ce1 Ce 0.81846 0.81846 0.86034 1.00000
  Ce2 Ce 0.18154 0.18154 0.13966 1.00000
  Te1 Te 0.90366 0.90366 0.19261 1.00000
  Te2 Te 0.83806 0.53693 0.72297 1.00000
  Te3 Te 0.53693 0.83806 0.72297 1.00000
  Te4 Te 0.16194 0.46307 0.27703 1.00000
  Te5 Te 0.46307 0.16194 0.27703 1.00000
  Te6 Te 0.09634 0.09634 0.80739 1.00000
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