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TlGa2CuI8

Alexandria ALEX

Alex-ID: agm004875787 · Space group: C2/m (#12)

Basic Information

Formula
TlGa2CuI8
Alex-ID
agm004875787
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
511.31
ų
Cell a
7.8932
Å
Cell b
8.4904
Å
Cell c
10.2465
Å
α angle
58.97
°
β angle
67.35
°
γ angle
62.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGa2CuI8
Tl
1.00 · 8.3%
Ga
2.00 · 16.7%
Cu
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-0.3777
eV/atom
Corrected total energy
-29.5186
eV
Raw total energy
-29.5186
eV

Electronic Structure

Indirect band gap
0.7322
eV
Direct band gap
0.7609
eV
DOS at Fermi level
-0.1089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

GaCuI4 TlGaI4

Computed at

2022-12-21 05:52:38.577528

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: agm004875787).

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 agm004875787
data_agm004875787
_cell_length_a     7.89318
_cell_length_b     8.49039
_cell_length_c     10.24647
_cell_angle_alpha  58.97147
_cell_angle_beta   67.34596
_cell_angle_gamma  62.30076
_cell_volume       511.31160
_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
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.31663 0.20911 0.15763 1.00000
  Ga2 Ga 0.68337 0.79089 0.84237 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  I1 I 0.86289 0.61866 0.65556 1.00000
  I2 I 0.68010 0.52155 0.11826 1.00000
  I3 I 0.13711 0.38134 0.34444 1.00000
  I4 I 0.31990 0.47845 0.88174 1.00000
  I5 I 0.66462 0.97013 0.22471 1.00000
  I6 I 0.33538 0.02987 0.77529 1.00000
  I7 I 0.14054 0.97013 0.22471 1.00000
  I8 I 0.85946 0.02987 0.77529 1.00000
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