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Ca4Te3I2

Alexandria ALEX

Alex-ID: agm005689429 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Te3I2
Alex-ID
agm005689429
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.36
ų
Cell a
4.5005
Å
Cell b
7.8774
Å
Cell c
10.1851
Å
α angle
76.10
°
β angle
77.24
°
γ angle
73.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Te3I2
Ca
4.00 · 44.4%
Te
3.00 · 33.3%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-1.6027
eV/atom
Corrected total energy
-34.9574
eV
Raw total energy
-34.9574
eV

Electronic Structure

Indirect band gap
2.0994
eV
Direct band gap
2.3807
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

CaTe CaI2

Computed at

2023-06-26 19:38:40.796897

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: agm005689429).

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 agm005689429
data_agm005689429
_cell_length_a     4.50045
_cell_length_b     7.87736
_cell_length_c     10.18510
_cell_angle_alpha  76.09649
_cell_angle_beta   77.23615
_cell_angle_gamma  73.40186
_cell_volume       331.36326
_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
  Ca1 Ca 0.79184 0.12829 0.28803 1.00000
  Ca2 Ca 0.20816 0.87171 0.71197 1.00000
  Ca3 Ca 0.39376 0.30541 0.90707 1.00000
  Ca4 Ca 0.60624 0.69459 0.09293 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.19482 0.40978 0.20058 1.00000
  Te3 Te 0.80518 0.59022 0.79942 1.00000
  I1 I 0.60938 0.17237 0.60887 1.00000
  I2 I 0.39062 0.82763 0.39113 1.00000
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