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Cs3AgTe2

Alexandria ALEX

Alex-ID: agm077664307 · Space group: R-3c (#167)

Basic Information

Formula
Cs3AgTe2
Alex-ID
agm077664307
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
653.10
ų
Cell a
9.1684
Å
Cell b
9.1684
Å
Cell c
9.1684
Å
α angle
69.51
°
β angle
69.51
°
γ angle
69.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3AgTe2
Cs
6.00 · 50.0%
Ag
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8608
eV/atom
Corrected total energy
-33.7373
eV
Raw total energy
-33.7373
eV

Electronic Structure

Indirect band gap
1.8644
eV
Direct band gap
1.8644
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_33_spg167

Decomposition

Cs3AgTe2

Computed at

2025-01-08 22:53:58

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: agm077664307).

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 agm077664307
data_agm077664307
_cell_length_a     9.16837
_cell_length_b     9.16837
_cell_length_c     9.16837
_cell_angle_alpha  69.50726
_cell_angle_beta   69.50726
_cell_angle_gamma  69.50726
_cell_volume       653.09719
_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
  Cs1 Cs 0.03653 0.75000 0.46347 1.00000
  Cs2 Cs 0.96347 0.25000 0.53653 1.00000
  Cs3 Cs 0.75000 0.46347 0.03653 1.00000
  Cs4 Cs 0.25000 0.53653 0.96347 1.00000
  Cs5 Cs 0.46347 0.03653 0.75000 1.00000
  Cs6 Cs 0.53653 0.96347 0.25000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.12803 0.12803 0.12803 1.00000
  Te2 Te 0.87197 0.87197 0.87197 1.00000
  Te3 Te 0.37197 0.37197 0.37197 1.00000
  Te4 Te 0.62803 0.62803 0.62803 1.00000
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