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HEAS Data Platform · Materials Science Database

Ga2AgTe3I

Alexandria ALEX

Alex-ID: agm050708136 · Space group: Cm (#8)

Basic Information

Formula
Ga2AgTe3I
Alex-ID
agm050708136
Elements
4
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
241.52
ų
Cell a
7.4989
Å
Cell b
7.4989
Å
Cell c
7.9326
Å
α angle
81.40
°
β angle
98.60
°
γ angle
146.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2AgTe3I
Ga
2.00 · 28.6%
Ag
1.00 · 14.3%
Te
3.00 · 42.9%
I
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.3195
eV/atom
Corrected total energy
-22.1212
eV
Raw total energy
-22.1212
eV

Electronic Structure

Indirect band gap
0.4218
eV
Direct band gap
0.4361
eV
DOS at Fermi level
0.1054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_80_spg8

Decomposition

GaTeI GaAgTe2

Computed at

2025-03-01 03:03:36

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: agm050708136).

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 agm050708136
data_agm050708136
_cell_length_a     7.49892
_cell_length_b     7.49892
_cell_length_c     7.93261
_cell_angle_alpha  81.39605
_cell_angle_beta   98.60395
_cell_angle_gamma  146.76025
_cell_volume       241.51826
_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
  Ga1 Ga 0.56522 0.43478 0.17511 1.00000
  Ga2 Ga 0.81288 0.18712 0.94808 1.00000
  Ag1 Ag 0.31399 0.68601 0.46344 1.00000
  Te1 Te 0.00305 0.99695 0.98086 1.00000
  Te2 Te 0.24602 0.75398 0.76871 1.00000
  Te3 Te 0.75103 0.24897 0.24701 1.00000
  I1 I 0.51661 0.48339 0.47928 1.00000
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