Navigation

HEAS Data Platform · Materials Science Database

ThInI5

Alexandria ALEX

Alex-ID: agm005732017 · Space group: C2/c (#15)

Basic Information

Formula
ThInI5
Alex-ID
agm005732017
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
743.82
ų
Cell a
8.4773
Å
Cell b
8.4773
Å
Cell c
12.1697
Å
α angle
96.02
°
β angle
111.03
°
γ angle
109.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThInI5
Th
2.00 · 14.3%
In
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.9548
eV/atom
Corrected total energy
-49.2530
eV
Raw total energy
-49.2530
eV

Electronic Structure

Indirect band gap
2.4838
eV
Direct band gap
2.4918
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

Th(InI3)2 ThI4

Computed at

2023-07-14 07:40:37.159763

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: agm005732017).

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 agm005732017
data_agm005732017
_cell_length_a     8.47735
_cell_length_b     8.47734
_cell_length_c     12.16970
_cell_angle_alpha  96.02122
_cell_angle_beta   111.03119
_cell_angle_gamma  109.52561
_cell_volume       743.82111
_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 0.50000 0.00000 0.50000 1.00000
  In1 In 0.73261 0.48261 0.25000 1.00000
  In2 In 0.26739 0.51739 0.75000 1.00000
  I1 I 0.81223 0.13403 0.13301 1.00000
  I2 I 0.11724 0.78466 0.48189 1.00000
  I3 I 0.49897 0.32077 0.63301 1.00000
  I4 I 0.34830 0.09830 0.25000 1.00000
  I5 I 0.80277 0.63535 0.01811 1.00000
  I6 I 0.19723 0.36465 0.98189 1.00000
  I7 I 0.65170 0.90170 0.75000 1.00000
  I8 I 0.50103 0.67923 0.36699 1.00000
  I9 I 0.88276 0.21534 0.51811 1.00000
  I10 I 0.18777 0.86597 0.86699 1.00000
Get direct link