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Ce(TeI2)2

Alexandria ALEX

Alex-ID: agm005996525 · Space group: C2/m (#12)

Basic Information

Formula
Ce(TeI2)2
Alex-ID
agm005996525
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.97
ų
Cell a
4.3947
Å
Cell b
8.8332
Å
Cell c
9.5370
Å
α angle
82.45
°
β angle
103.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(TeI2)2
Ce
1.00 · 14.3%
Te
2.00 · 28.6%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.7479
eV/atom
Corrected total energy
-23.6533
eV
Raw total energy
-23.6533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
6.4890
Total magnetisation
0.7028
μB

Additional Information

Prototype ID

AB2C4_2651_spg12

Decomposition

Te2I CeI3

Computed at

2023-10-16 12:34:26

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: agm005996525).

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 agm005996525
data_agm005996525
_cell_length_a     4.39474
_cell_length_b     8.83323
_cell_length_c     9.53704
_cell_angle_alpha  82.45460
_cell_angle_beta   103.32082
_cell_angle_gamma  90.00002
_cell_volume       356.96974
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.27275 0.40136 0.54551 1.00000
  Te2 Te 0.72725 0.59864 0.45449 1.00000
  I1 I 0.16335 0.89129 0.32670 1.00000
  I2 I 0.83665 0.10871 0.67330 1.00000
  I3 I 0.47566 0.75972 0.95132 1.00000
  I4 I 0.52434 0.24028 0.04868 1.00000
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