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Ce4Te2I3

Alexandria ALEX

Alex-ID: agm005693874 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce4Te2I3
Alex-ID
agm005693874
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
322.82
ų
Cell a
4.4503
Å
Cell b
4.4503
Å
Cell c
18.8209
Å
α angle
90.03
°
β angle
89.97
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Te2I3
Ce
4.00 · 44.4%
Te
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-1.1975
eV/atom
Corrected total energy
-45.4470
eV
Raw total energy
-45.4469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
27.5886
Total magnetisation
4.9037
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ce2TeI2 CeTe Ce

Computed at

2023-06-29 04:55:21.008316

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: agm005693874).

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 agm005693874
data_agm005693874
_cell_length_a     4.45031
_cell_length_b     4.45031
_cell_length_c     18.82093
_cell_angle_alpha  90.03318
_cell_angle_beta   89.96682
_cell_angle_gamma  119.99894
_cell_volume       322.81697
_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 0.33352 0.66648 0.89710 1.00000
  Ce2 Ce 0.99948 0.00052 0.29215 1.00000
  Ce3 Ce 0.00052 0.99948 0.70785 1.00000
  Ce4 Ce 0.66648 0.33352 0.10290 1.00000
  Te1 Te 0.66702 0.33298 0.80236 1.00000
  Te2 Te 0.33298 0.66702 0.19764 1.00000
  I1 I 0.66598 0.33402 0.39850 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33402 0.66598 0.60150 1.00000
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