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Ag3TeSe2

Alexandria ALEX

Alex-ID: agm021227331 · Space group: C2/c (#15)

Basic Information

Formula
Ag3TeSe2
Alex-ID
agm021227331
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
264.22
ų
Cell a
6.0427
Å
Cell b
6.0427
Å
Cell c
7.5192
Å
α angle
95.13
°
β angle
84.87
°
γ angle
76.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3TeSe2
Ag
6.00 · 50.0%
Te
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-37.1094
eV
Raw total energy
-37.1094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2611_spg9

Decomposition

TeSe Ag2Se Te

Computed at

2025-04-14 07:56:56

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: agm021227331).

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 agm021227331
data_agm021227331
_cell_length_a     6.04271
_cell_length_b     6.04271
_cell_length_c     7.51924
_cell_angle_alpha  95.13082
_cell_angle_beta   84.86918
_cell_angle_gamma  76.54322
_cell_volume       264.22465
_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 0.30727 0.86405 0.51484 1.00000
  Ag2 Ag 0.13595 0.69273 0.01484 1.00000
  Ag3 Ag 0.00000 0.50000 0.50000 1.00000
  Ag4 Ag 0.69273 0.13595 0.48516 1.00000
  Ag5 Ag 0.50000 0.00000 0.00000 1.00000
  Ag6 Ag 0.86405 0.30727 0.98516 1.00000
  Te1 Te 0.43356 0.43356 0.25000 1.00000
  Te2 Te 0.56644 0.56644 0.75000 1.00000
  Se1 Se 0.10600 0.10600 0.25000 1.00000
  Se2 Se 0.73293 0.73293 0.25000 1.00000
  Se3 Se 0.89400 0.89400 0.75000 1.00000
  Se4 Se 0.26707 0.26707 0.75000 1.00000
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