Navigation

HEAS Data Platform · Materials Science Database

Cs2ThInTe5

Alexandria ALEX

Alex-ID: agm005160719 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2ThInTe5
Alex-ID
agm005160719
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
853.69
ų
Cell a
4.4203
Å
Cell b
11.7848
Å
Cell c
16.6840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ThInTe5
Cs
4.00 · 22.2%
Th
2.00 · 11.1%
In
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-0.8531
eV/atom
Corrected total energy
-70.5819
eV
Raw total energy
-70.5819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.9502
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Cs2ThTe3 CsInTe2 Cs(ThTe3)2

Computed at

2023-01-07 23:36:38.974466

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: agm005160719).

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 agm005160719
data_agm005160719
_cell_length_a     4.42029
_cell_length_b     11.78480
_cell_length_c     16.68404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.80938
_cell_volume       853.68797
_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
  Cs1 Cs 0.86902 0.73804 0.82236 1.00000
  Cs2 Cs 0.13416 0.26832 0.69416 1.00000
  Cs3 Cs 0.13098 0.26196 0.32236 1.00000
  Cs4 Cs 0.86584 0.73168 0.19416 1.00000
  Th1 Th 0.79796 0.59592 0.52205 1.00000
  Th2 Th 0.20204 0.40408 0.02205 1.00000
  In1 In 0.56780 0.13560 0.92592 1.00000
  In2 In 0.43220 0.86440 0.42592 1.00000
  Te1 Te 0.33389 0.66778 0.00822 1.00000
  Te2 Te 0.69030 0.38060 0.88401 1.00000
  Te3 Te 0.50720 0.01439 0.78383 1.00000
  Te4 Te 0.30459 0.60918 0.65019 1.00000
  Te5 Te 0.94134 0.88269 0.53324 1.00000
  Te6 Te 0.66611 0.33222 0.50822 1.00000
  Te7 Te 0.30970 0.61940 0.38401 1.00000
  Te8 Te 0.49280 0.98561 0.28383 1.00000
  Te9 Te 0.69541 0.39082 0.15019 1.00000
  Te10 Te 0.05866 0.11731 0.03324 1.00000
Get direct link