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CaAgTeI

Alexandria ALEX

Alex-ID: agm005208772 · Space group: R-3m (#166)

Basic Information

Formula
CaAgTeI
Alex-ID
agm005208772
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
274.00
ų
Cell a
4.5990
Å
Cell b
4.5990
Å
Cell c
15.1924
Å
α angle
81.29
°
β angle
81.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAgTeI
Ca
2.00 · 25.0%
Ag
2.00 · 25.0%
Te
2.00 · 25.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.0371
eV/atom
Corrected total energy
-27.3870
eV
Raw total energy
-27.3870
eV

Electronic Structure

Indirect band gap
1.8663
eV
Direct band gap
1.8663
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Ag2Te CaI2 CaTe

Computed at

2022-07-10 09:37:05.431259

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: agm005208772).

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 agm005208772
data_agm005208772
_cell_length_a     4.59901
_cell_length_b     4.59901
_cell_length_c     15.19244
_cell_angle_alpha  81.29434
_cell_angle_beta   81.29434
_cell_angle_gamma  60.00000
_cell_volume       273.99974
_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 0.58473 0.58473 0.24580 1.00000
  Ca2 Ca 0.41527 0.41527 0.75420 1.00000
  Ag1 Ag 0.81421 0.81421 0.55738 1.00000
  Ag2 Ag 0.18579 0.18579 0.44262 1.00000
  Te1 Te 0.12153 0.12153 0.63541 1.00000
  Te2 Te 0.87847 0.87847 0.36459 1.00000
  I1 I 0.71004 0.71004 0.86987 1.00000
  I2 I 0.28996 0.28996 0.13013 1.00000
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