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Ag8Te4I

Alexandria ALEX

Alex-ID: agm098147103 · Space group: P1 (#1)

Basic Information

Formula
Ag8Te4I
Alex-ID
agm098147103
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
421.96
ų
Cell a
6.3897
Å
Cell b
9.2166
Å
Cell c
9.8215
Å
α angle
132.92
°
β angle
86.18
°
γ angle
94.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8Te4I
Ag
8.00 · 61.5%
Te
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
0.0342
eV/atom
Corrected total energy
-36.4821
eV
Raw total energy
-36.4821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1507_spg1

Decomposition

Ag2Te Te AgI

Computed at

2025-06-01 23:10:51

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: agm098147103).

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 agm098147103
data_agm098147103
_cell_length_a     6.38971
_cell_length_b     9.21658
_cell_length_c     9.82150
_cell_angle_alpha  132.92127
_cell_angle_beta   86.17942
_cell_angle_gamma  94.94229
_cell_volume       421.95735
_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 0.08843 0.25041 0.55954 1.00000
  Ag2 Ag 0.48831 0.65288 0.78974 1.00000
  Ag3 Ag 0.57920 0.80166 0.33038 1.00000
  Ag4 Ag 0.31831 0.13934 0.74066 1.00000
  Ag5 Ag 0.10784 0.81763 0.35199 1.00000
  Ag6 Ag 0.62308 0.25013 0.56242 1.00000
  Ag7 Ag 0.37301 0.39994 0.15548 1.00000
  Ag8 Ag 0.34268 0.72494 0.54659 1.00000
  Te1 Te 0.26401 0.99394 0.92757 1.00000
  Te2 Te 0.38062 0.34217 0.41480 1.00000
  Te3 Te 0.33015 0.57893 0.02091 1.00000
  Te4 Te 0.82548 0.06339 0.63757 1.00000
  I1 I 0.77887 0.98464 0.96235 1.00000
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