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ThGaI5

Alexandria ALEX

Alex-ID: agm005754860 · Space group: C2/c (#15)

Basic Information

Formula
ThGaI5
Alex-ID
agm005754860
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
718.33
ų
Cell a
8.4003
Å
Cell b
8.4003
Å
Cell c
11.8962
Å
α angle
69.38
°
β angle
69.38
°
γ angle
71.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGaI5
Th
2.00 · 14.3%
Ga
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.9143
eV/atom
Corrected total energy
-49.2042
eV
Raw total energy
-49.2042
eV

Electronic Structure

Indirect band gap
2.4801
eV
Direct band gap
2.4818
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_397_spg15

Decomposition

Th(GaI3)2 ThI4

Computed at

2023-07-14 06:11:21.854964

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: agm005754860).

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 agm005754860
data_agm005754860
_cell_length_a     8.40027
_cell_length_b     8.40027
_cell_length_c     11.89625
_cell_angle_alpha  69.37699
_cell_angle_beta   69.37699
_cell_angle_gamma  71.86602
_cell_volume       718.32708
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.49627 0.50373 0.75000 1.00000
  Ga2 Ga 0.50373 0.49627 0.25000 1.00000
  I1 I 0.31778 0.15498 0.85711 1.00000
  I2 I 0.35709 0.78537 0.53332 1.00000
  I3 I 0.15498 0.31778 0.35711 1.00000
  I4 I 0.88757 0.11243 0.75000 1.00000
  I5 I 0.21463 0.64291 0.96668 1.00000
  I6 I 0.78537 0.35709 0.03332 1.00000
  I7 I 0.11243 0.88757 0.25000 1.00000
  I8 I 0.84502 0.68222 0.64289 1.00000
  I9 I 0.64291 0.21463 0.46668 1.00000
  I10 I 0.68222 0.84502 0.14289 1.00000
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