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GaAg2Te5

Alexandria ALEX

Alex-ID: agm003470646 · Space group: I4/m (#87)

Basic Information

Formula
GaAg2Te5
Alex-ID
agm003470646
Elements
3
Sites
8
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
225.29
ų
Cell a
8.5434
Å
Cell b
8.5457
Å
Cell c
6.8340
Å
α angle
129.27
°
β angle
129.08
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAg2Te5
Ga
1.00 · 12.5%
Ag
2.00 · 25.0%
Te
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-0.0182
eV/atom
Corrected total energy
-24.5861
eV
Raw total energy
-24.5861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_423_spg2

Decomposition

Ag2Te GaAgTe2 Te

Computed at

2022-03-23 18:39:34.317732

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: agm003470646).

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 agm003470646
data_agm003470646
_cell_length_a     8.54342
_cell_length_b     8.54570
_cell_length_c     6.83399
_cell_angle_alpha  129.27055
_cell_angle_beta   129.08134
_cell_angle_gamma  89.85750
_cell_volume       225.28866
_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
  Ga1 Ga 0.09541 0.09537 0.19088 1.00000
  Ag1 Ag 0.09856 0.59870 0.19727 1.00000
  Ag2 Ag 0.59881 0.09875 0.19720 1.00000
  Te1 Te 0.87631 0.36272 0.19560 1.00000
  Te2 Te 0.36137 0.31856 0.19453 1.00000
  Te3 Te 0.83255 0.87539 0.19355 1.00000
  Te4 Te 0.31752 0.83101 0.19195 1.00000
  Te5 Te 0.59647 0.59651 0.19303 1.00000
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