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Tl3GaI6

Alexandria ALEX

Alex-ID: agm003576293 · Space group: P2_1/c (#14)

Basic Information

Formula
Tl3GaI6
Alex-ID
agm003576293
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
836.64
ų
Cell a
8.0640
Å
Cell b
8.9246
Å
Cell c
11.6654
Å
α angle
90.00
°
β angle
85.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3GaI6
Tl
6.00 · 30.0%
Ga
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.5144
eV/atom
Corrected total energy
-49.1458
eV
Raw total energy
-49.1458
eV

Electronic Structure

Indirect band gap
0.9886
eV
Direct band gap
1.1693
eV
DOS at Fermi level
-0.0511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

TlGaI4 TlI

Computed at

2022-03-29 06:36:32.147072

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: agm003576293).

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 agm003576293
data_agm003576293
_cell_length_a     8.06405
_cell_length_b     8.92465
_cell_length_c     11.66543
_cell_angle_alpha  90.00000
_cell_angle_beta   85.23113
_cell_angle_gamma  90.00000
_cell_volume       836.64035
_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 0.54119 0.91346 0.76564 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.45881 0.08654 0.23436 1.00000
  Tl4 Tl 0.04119 0.58654 0.26564 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.95881 0.41346 0.73436 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  I1 I 0.70921 0.16649 0.96045 1.00000
  I2 I 0.65536 0.23080 0.57362 1.00000
  I3 I 0.63047 0.44462 0.27377 1.00000
  I4 I 0.36953 0.55538 0.72623 1.00000
  I5 I 0.34464 0.76920 0.42638 1.00000
  I6 I 0.29079 0.83351 0.03955 1.00000
  I7 I 0.20921 0.33351 0.46045 1.00000
  I8 I 0.15536 0.26920 0.07362 1.00000
  I9 I 0.13047 0.05538 0.77377 1.00000
  I10 I 0.86953 0.94462 0.22623 1.00000
  I11 I 0.84464 0.73080 0.92638 1.00000
  I12 I 0.79079 0.66649 0.53955 1.00000
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