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Ag8GeTe6

Alexandria ALEX

Alex-ID: agm005247219 · Space group: P1 (#1)

Basic Information

Formula
Ag8GeTe6
Alex-ID
agm005247219
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
409.54
ų
Cell a
8.1021
Å
Cell b
8.1736
Å
Cell c
8.2825
Å
α angle
62.04
°
β angle
62.16
°
γ angle
63.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8GeTe6
Ag
8.00 · 53.3%
Ge
1.00 · 6.7%
Te
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.0447
eV/atom
Corrected total energy
-46.9483
eV
Raw total energy
-46.9483
eV

Electronic Structure

Indirect band gap
0.0889
eV
Direct band gap
0.0889
eV
DOS at Fermi level
0.6801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_146_spg1

Decomposition

Ag8GeTe6

Computed at

2023-05-06 22:48:38.591222

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: agm005247219).

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 agm005247219
data_agm005247219
_cell_length_a     8.10213
_cell_length_b     8.17362
_cell_length_c     8.28250
_cell_angle_alpha  62.03666
_cell_angle_beta   62.15685
_cell_angle_gamma  63.38153
_cell_volume       409.53788
_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 0.07489 0.78430 0.81955 1.00000
  Ag2 Ag 0.82737 0.18585 0.75922 1.00000
  Ag3 Ag 0.81270 0.81289 0.36968 1.00000
  Ag4 Ag 0.66168 0.22255 0.14562 1.00000
  Ag5 Ag 0.40757 0.65908 0.98274 1.00000
  Ag6 Ag 0.98171 0.01436 0.44752 1.00000
  Ag7 Ag 0.52025 0.97127 0.98527 1.00000
  Ag8 Ag 0.99092 0.40467 0.98180 1.00000
  Ge1 Ge 0.48919 0.52895 0.47007 1.00000
  Te1 Te 0.04954 0.01028 0.01240 1.00000
  Te2 Te 0.77469 0.74051 0.75433 1.00000
  Te3 Te 0.39565 0.39357 0.84998 1.00000
  Te4 Te 0.87194 0.42427 0.36222 1.00000
  Te5 Te 0.39369 0.90344 0.38389 1.00000
  Te6 Te 0.32011 0.40891 0.36662 1.00000
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