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AgTe4Se7

Alexandria ALEX

Alex-ID: agm006071192 · Space group: Cm (#8)

Basic Information

Formula
AgTe4Se7
Alex-ID
agm006071192
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
348.97
ų
Cell a
4.0393
Å
Cell b
7.2628
Å
Cell c
13.1898
Å
α angle
109.31
°
β angle
90.00
°
γ angle
106.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgTe4Se7
Ag
1.00 · 8.3%
Te
4.00 · 33.3%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
0.0479
eV/atom
Corrected total energy
-39.2769
eV
Raw total energy
-39.2769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_346_spg8

Decomposition

TeSe TeSe2 Ag2Se

Computed at

2023-08-14 16:30:52.410250

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: agm006071192).

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 agm006071192
data_agm006071192
_cell_length_a     4.03931
_cell_length_b     7.26275
_cell_length_c     13.18985
_cell_angle_alpha  109.30735
_cell_angle_beta   90.00000
_cell_angle_gamma  106.14588
_cell_volume       348.96884
_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 0.89089 0.78178 0.59003 1.00000
  Te1 Te 0.65626 0.31251 0.74403 1.00000
  Te2 Te 0.30441 0.60881 0.15295 1.00000
  Te3 Te 0.99349 0.98698 0.00502 1.00000
  Te4 Te 0.12825 0.25650 0.45780 1.00000
  Se1 Se 0.74068 0.48137 0.40671 1.00000
  Se2 Se 0.26491 0.52982 0.66939 1.00000
  Se3 Se 0.35605 0.71211 0.90583 1.00000
  Se4 Se 0.65945 0.31890 0.05717 1.00000
  Se5 Se 0.03360 0.06721 0.78109 1.00000
  Se6 Se 0.95455 0.90910 0.19877 1.00000
  Se7 Se 0.51746 0.03492 0.53121 1.00000
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