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Ag2TeSe5

Alexandria ALEX

Alex-ID: agm003470171 · Space group: C2/m (#12)

Basic Information

Formula
Ag2TeSe5
Alex-ID
agm003470171
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.84
ų
Cell a
7.9668
Å
Cell b
7.9678
Å
Cell c
6.2539
Å
α angle
127.63
°
β angle
129.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2TeSe5
Ag
2.00 · 25.0%
Te
1.00 · 12.5%
Se
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
0.0778
eV/atom
Corrected total energy
-25.6751
eV
Raw total energy
-25.6751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
2.7081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_420_spg12

Decomposition

TeSe2 Ag2Se AgSe2

Computed at

2022-05-02 20:09:26.390532

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: agm003470171).

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 agm003470171
data_agm003470171
_cell_length_a     7.96676
_cell_length_b     7.96781
_cell_length_c     6.25388
_cell_angle_alpha  127.63144
_cell_angle_beta   129.56406
_cell_angle_gamma  89.99819
_cell_volume       186.84443
_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 0.09851 0.59844 0.19700 1.00000
  Ag2 Ag 0.59849 0.09844 0.19700 1.00000
  Te1 Te 0.09646 0.09649 0.19293 1.00000
  Se1 Se 0.84505 0.34982 0.19487 1.00000
  Se2 Se 0.34981 0.34980 0.19485 1.00000
  Se3 Se 0.84377 0.84378 0.19226 1.00000
  Se4 Se 0.34849 0.84378 0.19224 1.00000
  Se5 Se 0.59643 0.59645 0.19287 1.00000
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