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Ce4Te3Cl2

Alexandria ALEX

Alex-ID: agm005689433 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Te3Cl2
Alex-ID
agm005689433
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.54
ų
Cell a
4.3571
Å
Cell b
7.6042
Å
Cell c
9.3764
Å
α angle
76.22
°
β angle
76.57
°
γ angle
73.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Te3Cl2
Ce
4.00 · 44.4%
Te
3.00 · 33.3%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-1.6283
eV/atom
Corrected total energy
-50.3230
eV
Raw total energy
-50.3230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
25.7639
Total magnetisation
0.4020
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Ce2Cl5 CeTe Ce

Computed at

2023-06-26 22:02:41.648527

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: agm005689433).

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 agm005689433
data_agm005689433
_cell_length_a     4.35706
_cell_length_b     7.60418
_cell_length_c     9.37642
_cell_angle_alpha  76.21616
_cell_angle_beta   76.56503
_cell_angle_gamma  73.35200
_cell_volume       284.53514
_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 0.79609 0.08776 0.32007 1.00000
  Ce2 Ce 0.20391 0.91224 0.67993 1.00000
  Ce3 Ce 0.39307 0.30829 0.90558 1.00000
  Ce4 Ce 0.60693 0.69171 0.09442 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.18012 0.40132 0.23844 1.00000
  Te3 Te 0.81988 0.59868 0.76156 1.00000
  Cl1 Cl 0.60114 0.18561 0.61210 1.00000
  Cl2 Cl 0.39886 0.81439 0.38790 1.00000
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