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Ag2TeCl4

Alexandria ALEX

Alex-ID: agm003465005 · Space group: I-42m (#121)

Basic Information

Formula
Ag2TeCl4
Alex-ID
agm003465005
Elements
3
Sites
7
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
175.61
ų
Cell a
6.9681
Å
Cell b
6.9681
Å
Cell c
6.1121
Å
α angle
124.75
°
β angle
124.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2TeCl4
Ag
2.00 · 28.6%
Te
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1856
eV/atom
Formation energy
-0.6277
eV/atom
Corrected total energy
-18.2537
eV
Raw total energy
-18.2537
eV

Electronic Structure

Indirect band gap
0.3711
eV
Direct band gap
0.6460
eV
DOS at Fermi level
-0.0326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_417_spg139

Decomposition

AgTe2Cl TeCl4 AgCl

Computed at

2022-02-16 14:06:19.176292

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: agm003465005).

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 agm003465005
data_agm003465005
_cell_length_a     6.96815
_cell_length_b     6.96815
_cell_length_c     6.11214
_cell_angle_alpha  124.75197
_cell_angle_beta   124.75197
_cell_angle_gamma  90.00000
_cell_volume       175.61061
_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
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.82289 0.29826 0.12116 1.00000
  Cl2 Cl 0.29826 0.82289 0.12116 1.00000
  Cl3 Cl 0.70174 0.70174 0.87884 1.00000
  Cl4 Cl 0.17711 0.17711 0.87884 1.00000
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