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CaTeI

Alexandria ALEX

Alex-ID: agm002052964 · Space group: P-1 (#2)

Basic Information

Formula
CaTeI
Alex-ID
agm002052964
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.17
ų
Cell a
4.8281
Å
Cell b
5.9214
Å
Cell c
8.6548
Å
α angle
83.98
°
β angle
89.38
°
γ angle
67.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTeI
I
2.00 · 33.3%
Ca
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-1.2563
eV/atom
Corrected total energy
-20.9258
eV
Raw total energy
-20.9258
eV

Electronic Structure

Indirect band gap
0.6429
eV
Direct band gap
0.6435
eV
DOS at Fermi level
-0.0255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_601_spg12

Decomposition

CaTe Te CaI2

Computed at

2021-10-19 17:45:50

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: agm002052964).

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 agm002052964
data_agm002052964
_cell_length_a     4.82805
_cell_length_b     5.92143
_cell_length_c     8.65482
_cell_angle_alpha  83.97576
_cell_angle_beta   89.37895
_cell_angle_gamma  67.46865
_cell_volume       227.16746
_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
  I1 I 0.14373 0.73721 0.36264 1.00000
  I2 I 0.85627 0.26279 0.63736 1.00000
  Ca1 Ca 0.85092 0.35845 0.26070 1.00000
  Ca2 Ca 0.14908 0.64155 0.73930 1.00000
  Te1 Te 0.41525 0.24115 0.03703 1.00000
  Te2 Te 0.58475 0.75885 0.96297 1.00000
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