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Th(GaI2)6

Alexandria ALEX

Alex-ID: agm006111561 · Space group: R-3 (#148)

Basic Information

Formula
Th(GaI2)6
Alex-ID
agm006111561
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
847.76
ų
Cell a
9.9684
Å
Cell b
9.9684
Å
Cell c
9.9684
Å
α angle
70.15
°
β angle
70.15
°
γ angle
70.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(GaI2)6
Th
1.00 · 5.3%
Ga
6.00 · 31.6%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
-0.4905
eV/atom
Corrected total energy
-53.5187
eV
Raw total energy
-53.5187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_151_spg148

Decomposition

Th(GaI3)2 Ga2I3

Computed at

2023-08-25 20:28:35.378173

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: agm006111561).

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 agm006111561
data_agm006111561
_cell_length_a     9.96838
_cell_length_b     9.96838
_cell_length_c     9.96838
_cell_angle_alpha  70.15387
_cell_angle_beta   70.15388
_cell_angle_gamma  70.15388
_cell_volume       847.76213
_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
  Ga1 Ga 0.12216 0.31820 0.43472 1.00000
  Ga2 Ga 0.68180 0.56528 0.87784 1.00000
  Ga3 Ga 0.56528 0.87784 0.68180 1.00000
  Ga4 Ga 0.87784 0.68180 0.56528 1.00000
  Ga5 Ga 0.31820 0.43472 0.12216 1.00000
  Ga6 Ga 0.43472 0.12216 0.31820 1.00000
  I1 I 0.59575 0.15550 0.48413 1.00000
  I2 I 0.15550 0.48413 0.59575 1.00000
  I3 I 0.48413 0.59575 0.15550 1.00000
  I4 I 0.40425 0.84450 0.51587 1.00000
  I5 I 0.84450 0.51587 0.40425 1.00000
  I6 I 0.51587 0.40425 0.84450 1.00000
  I7 I 0.96260 0.10407 0.68331 1.00000
  I8 I 0.31669 0.03740 0.89593 1.00000
  I9 I 0.89593 0.31669 0.03740 1.00000
  I10 I 0.03740 0.89593 0.31669 1.00000
  I11 I 0.68331 0.96260 0.10407 1.00000
  I12 I 0.10407 0.68331 0.96260 1.00000
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