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Ag12Te6I

Alexandria ALEX

Alex-ID: agm014501437 · Space group: R-3 (#148)

Basic Information

Formula
Ag12Te6I
Alex-ID
agm014501437
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
500.01
ų
Cell a
8.1427
Å
Cell b
8.1427
Å
Cell c
8.1427
Å
α angle
101.79
°
β angle
101.79
°
γ angle
101.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag12Te6I
Ag
12.00 · 63.2%
Te
6.00 · 31.6%
I
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.0537
eV/atom
Corrected total energy
-55.6351
eV
Raw total energy
-55.6351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_281_spg148

Decomposition

Ag2Te Te AgI

Computed at

2024-11-01 11:58:16.945331

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: agm014501437).

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 agm014501437
data_agm014501437
_cell_length_a     8.14265
_cell_length_b     8.14265
_cell_length_c     8.14265
_cell_angle_alpha  101.78716
_cell_angle_beta   101.78716
_cell_angle_gamma  101.78716
_cell_volume       500.01335
_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 0.47759 0.80517 0.50020 1.00000
  Ag2 Ag 0.50020 0.47759 0.80517 1.00000
  Ag3 Ag 0.80517 0.50020 0.47759 1.00000
  Ag4 Ag 0.52241 0.19483 0.49980 1.00000
  Ag5 Ag 0.49980 0.52241 0.19483 1.00000
  Ag6 Ag 0.19483 0.49980 0.52241 1.00000
  Ag7 Ag 0.07575 0.82009 0.65215 1.00000
  Ag8 Ag 0.17991 0.34785 0.92425 1.00000
  Ag9 Ag 0.34785 0.92425 0.17991 1.00000
  Ag10 Ag 0.92425 0.17991 0.34785 1.00000
  Ag11 Ag 0.82009 0.65215 0.07575 1.00000
  Ag12 Ag 0.65215 0.07575 0.82009 1.00000
  Te1 Te 0.39796 0.78754 0.82205 1.00000
  Te2 Te 0.17795 0.60204 0.21246 1.00000
  Te3 Te 0.21246 0.17795 0.60204 1.00000
  Te4 Te 0.60204 0.21246 0.17795 1.00000
  Te5 Te 0.82205 0.39796 0.78754 1.00000
  Te6 Te 0.78754 0.82205 0.39796 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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