Navigation

HEAS Data Platform · Materials Science Database

Th2In5Cl12

Alexandria ALEX

Alex-ID: agm005671605 · Space group: C2/m (#12)

Basic Information

Formula
Th2In5Cl12
Alex-ID
agm005671605
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
670.73
ų
Cell a
10.2540
Å
Cell b
9.8094
Å
Cell c
9.8094
Å
α angle
60.67
°
β angle
57.29
°
γ angle
57.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2In5Cl12
Th
2.00 · 10.5%
In
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-1.8025
eV/atom
Corrected total energy
-77.9871
eV
Raw total energy
-77.9871
eV

Electronic Structure

Indirect band gap
0.3570
eV
Direct band gap
0.5490
eV
DOS at Fermi level
0.3268
Total magnetisation
1.0344
μB

Additional Information

Prototype ID

A2B5C12_332_spg12

Decomposition

Th(InCl3)2 In

Computed at

2023-06-27 16:54:19.353142

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: agm005671605).

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 agm005671605
data_agm005671605
_cell_length_a     10.25396
_cell_length_b     9.80945
_cell_length_c     9.80945
_cell_angle_alpha  60.67223
_cell_angle_beta   57.28905
_cell_angle_gamma  57.28904
_cell_volume       670.73402
_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 1.00000 0.75531 0.24469 1.00000
  Th2 Th 0.00000 0.24469 0.75531 1.00000
  In1 In 0.12671 0.21070 0.21070 1.00000
  In2 In 0.46618 0.32526 0.32526 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.53382 0.67474 0.67474 1.00000
  In5 In 0.87329 0.78930 0.78930 1.00000
  Cl1 Cl 0.88081 0.12123 0.12123 1.00000
  Cl2 Cl 0.25543 0.11375 0.48642 1.00000
  Cl3 Cl 0.25543 0.48642 0.11375 1.00000
  Cl4 Cl 0.74850 0.18519 0.79973 1.00000
  Cl5 Cl 0.74850 0.79973 0.18519 1.00000
  Cl6 Cl 0.88009 0.47161 0.47161 1.00000
  Cl7 Cl 0.11991 0.52839 0.52839 1.00000
  Cl8 Cl 0.25150 0.81481 0.20027 1.00000
  Cl9 Cl 0.25150 0.20027 0.81481 1.00000
  Cl10 Cl 0.74457 0.88625 0.51358 1.00000
  Cl11 Cl 0.74457 0.51358 0.88625 1.00000
  Cl12 Cl 0.11919 0.87877 0.87877 1.00000
Get direct link