Navigation

HEAS Data Platform · Materials Science Database

Ag2Te3Se4

Alexandria ALEX

Alex-ID: agm005692073 · Space group: C2/c (#15)

Basic Information

Formula
Ag2Te3Se4
Alex-ID
agm005692073
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
525.93
ų
Cell a
7.8305
Å
Cell b
8.5084
Å
Cell c
8.5083
Å
α angle
82.23
°
β angle
105.33
°
γ angle
105.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Te3Se4
Ag
4.00 · 22.2%
Te
6.00 · 33.3%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-57.5937
eV
Raw total energy
-57.5937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
8.0699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_565_spg15

Decomposition

TeSe Ag2Se

Computed at

2023-06-28 06:56:29.632483

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: agm005692073).

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 agm005692073
data_agm005692073
_cell_length_a     7.83052
_cell_length_b     8.50836
_cell_length_c     8.50835
_cell_angle_alpha  82.22654
_cell_angle_beta   105.33204
_cell_angle_gamma  105.33204
_cell_volume       525.93282
_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 0.36173 0.11711 0.31708 1.00000
  Ag2 Ag 0.13827 0.68292 0.88289 1.00000
  Ag3 Ag 0.63827 0.88289 0.68292 1.00000
  Ag4 Ag 0.86173 0.31708 0.11711 1.00000
  Te1 Te 0.97073 0.01064 0.25780 1.00000
  Te2 Te 0.52927 0.74220 0.98936 1.00000
  Te3 Te 0.02927 0.98936 0.74220 1.00000
  Te4 Te 0.47073 0.25780 0.01064 1.00000
  Te5 Te 0.25000 0.61055 0.38946 1.00000
  Te6 Te 0.75000 0.38945 0.61054 1.00000
  Se1 Se 0.50573 0.85637 0.35086 1.00000
  Se2 Se 0.99427 0.64914 0.14364 1.00000
  Se3 Se 0.49427 0.14363 0.64914 1.00000
  Se4 Se 0.00573 0.35086 0.85636 1.00000
  Se5 Se 0.97945 0.22298 0.44575 1.00000
  Se6 Se 0.52055 0.55425 0.77702 1.00000
  Se7 Se 0.02055 0.77702 0.55425 1.00000
  Se8 Se 0.47945 0.44575 0.22298 1.00000
Get direct link