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Ag(Te3I4)2

Alexandria ALEX

Alex-ID: agm072108048 · Space group: R-3 (#148)

Basic Information

Formula
Ag(Te3I4)2
Alex-ID
agm072108048
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
700.64
ų
Cell a
9.5476
Å
Cell b
9.5476
Å
Cell c
9.5476
Å
α angle
108.16
°
β angle
108.16
°
γ angle
108.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(Te3I4)2
Ag
1.00 · 6.7%
Te
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
0.0674
eV/atom
Corrected total energy
-33.0907
eV
Raw total energy
-33.0906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_67_spg148

Decomposition

TeI TeI4 AgI

Computed at

2024-10-05 04:09:24.116365

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: agm072108048).

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 agm072108048
data_agm072108048
_cell_length_a     9.54756
_cell_length_b     9.54756
_cell_length_c     9.54756
_cell_angle_alpha  108.15837
_cell_angle_beta   108.15837
_cell_angle_gamma  108.15837
_cell_volume       700.64464
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.61850 0.54119 0.25292 1.00000
  Te2 Te 0.25292 0.61850 0.54119 1.00000
  Te3 Te 0.54119 0.25292 0.61850 1.00000
  Te4 Te 0.38150 0.45881 0.74708 1.00000
  Te5 Te 0.74708 0.38150 0.45881 1.00000
  Te6 Te 0.45881 0.74708 0.38150 1.00000
  I1 I 0.26332 0.26332 0.26332 1.00000
  I2 I 0.73668 0.73668 0.73668 1.00000
  I3 I 0.12323 0.26932 0.78671 1.00000
  I4 I 0.78671 0.12323 0.26932 1.00000
  I5 I 0.26932 0.78671 0.12323 1.00000
  I6 I 0.87677 0.73068 0.21329 1.00000
  I7 I 0.21329 0.87677 0.73068 1.00000
  I8 I 0.73068 0.21329 0.87677 1.00000
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