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Ag3Te4

Alexandria ALEX

Alex-ID: agm005487886 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag3Te4
Alex-ID
agm005487886
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
190.26
ų
Cell a
13.3612
Å
Cell b
13.3612
Å
Cell c
13.3612
Å
α angle
163.59
°
β angle
163.59
°
γ angle
23.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Te4
Ag
3.00 · 42.9%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
0.1312
eV/atom
Corrected total energy
-20.2021
eV
Raw total energy
-20.2021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Ag2Te Te

Computed at

2023-03-19 09:08:26.566452

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: agm005487886).

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 agm005487886
data_agm005487886
_cell_length_a     13.36119
_cell_length_b     13.36119
_cell_length_c     13.36119
_cell_angle_alpha  163.59303
_cell_angle_beta   163.59303
_cell_angle_gamma  23.28364
_cell_volume       190.26074
_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 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.71860 0.71860 0.00000 1.00000
  Ag3 Ag 0.28140 0.28140 0.00000 1.00000
  Te1 Te 0.82918 0.82918 0.00000 1.00000
  Te2 Te 0.17082 0.17082 0.00000 1.00000
  Te3 Te 0.55456 0.55456 0.00000 1.00000
  Te4 Te 0.44544 0.44544 0.00000 1.00000
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