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Cs(ThTe2)2

Alexandria ALEX

Alex-ID: agm005915643 · Space group: Fddd (#70)

Basic Information

Formula
Cs(ThTe2)2
Alex-ID
agm005915643
Elements
3
Sites
14
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
596.80
ų
Cell a
8.6261
Å
Cell b
8.6260
Å
Cell c
9.9481
Å
α angle
113.50
°
β angle
113.50
°
γ angle
94.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(ThTe2)2
Cs
2.00 · 14.3%
Th
4.00 · 28.6%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
-1.0865
eV/atom
Corrected total energy
-71.7473
eV
Raw total energy
-71.7473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.4355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2471_spg74

Decomposition

ThTe Cs2ThTe3 Th7Te12

Computed at

2023-10-16 14:36:29

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: agm005915643).

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 agm005915643
data_agm005915643
_cell_length_a     8.62610
_cell_length_b     8.62602
_cell_length_c     9.94807
_cell_angle_alpha  113.50406
_cell_angle_beta   113.50204
_cell_angle_gamma  94.59540
_cell_volume       596.79667
_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 0.24929 0.74986 0.50000 1.00000
  Cs2 Cs 0.99935 0.99984 0.00001 1.00000
  Th1 Th 0.62582 0.87475 0.25055 1.00000
  Th2 Th 0.62430 0.37516 0.74930 1.00000
  Th3 Th 0.12500 0.37596 0.75073 1.00000
  Th4 Th 0.62536 0.37413 0.24943 1.00000
  Te1 Te 0.84038 0.57968 0.64697 1.00000
  Te2 Te 0.40856 0.17067 0.85184 1.00000
  Te3 Te 0.93272 0.19326 0.35313 1.00000
  Te4 Te 0.42055 0.15837 0.35171 1.00000
  Te5 Te 0.80678 0.06881 0.64818 1.00000
  Te6 Te 0.31885 0.55659 0.14828 1.00000
  Te7 Te 0.82959 0.59021 0.14685 1.00000
  Te8 Te 0.44346 0.68270 0.85301 1.00000
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