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ThIn2Te3

Alexandria ALEX

Alex-ID: agm005758651 · Space group: C2/m (#12)

Basic Information

Formula
ThIn2Te3
Alex-ID
agm005758651
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
442.30
ų
Cell a
7.9603
Å
Cell b
7.9603
Å
Cell c
8.4122
Å
α angle
98.92
°
β angle
98.92
°
γ angle
119.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThIn2Te3
Th
2.00 · 16.7%
In
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.6921
eV/atom
Corrected total energy
-53.0787
eV
Raw total energy
-53.0787
eV

Electronic Structure

Indirect band gap
0.8902
eV
Direct band gap
1.1643
eV
DOS at Fermi level
-0.0205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

InTe ThTe2 In

Computed at

2023-08-18 09:25:05.174211

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: agm005758651).

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 agm005758651
data_agm005758651
_cell_length_a     7.96031
_cell_length_b     7.96029
_cell_length_c     8.41223
_cell_angle_alpha  98.92393
_cell_angle_beta   98.92465
_cell_angle_gamma  119.32256
_cell_volume       442.29506
_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 0.00147 0.99854 0.00000 1.00000
  Th2 Th 0.66519 0.33481 1.00000 1.00000
  In1 In 0.83336 0.16664 0.50000 1.00000
  In2 In 0.33333 0.66667 0.00000 1.00000
  In3 In 0.17364 0.82636 0.50000 1.00000
  In4 In 0.49305 0.50695 0.50000 1.00000
  Te1 Te 0.61699 0.95033 0.78023 1.00000
  Te2 Te 0.04967 0.38301 0.21978 1.00000
  Te3 Te 0.89672 0.58840 0.76788 1.00000
  Te4 Te 0.25505 0.23005 0.76787 1.00000
  Te5 Te 0.41161 0.10329 0.23213 1.00000
  Te6 Te 0.76995 0.74495 0.23213 1.00000
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