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Cs(ThTe2)2

Alexandria ALEX

Alex-ID: agm003454209 · Space group: Cmcm (#63)

Basic Information

Formula
Cs(ThTe2)2
Alex-ID
agm003454209
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
562.36
ų
Cell a
4.6377
Å
Cell b
7.9413
Å
Cell c
15.9648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.98
°

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
0.0429
eV/atom
Formation energy
-1.1837
eV/atom
Corrected total energy
-73.1075
eV
Raw total energy
-73.1075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3823
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Cs2ThTe3 ThTe Th7Te12

Computed at

2022-02-20 01:51:54.087691

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: agm003454209).

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 agm003454209
data_agm003454209
_cell_length_a     4.63775
_cell_length_b     7.94134
_cell_length_c     15.96484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.97776
_cell_volume       562.35888
_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 0.60816 0.21632 0.75000 1.00000
  Cs2 Cs 0.39184 0.78368 0.25000 1.00000
  Th1 Th 0.12906 0.25812 0.43805 1.00000
  Th2 Th 0.87094 0.74188 0.93805 1.00000
  Th3 Th 0.12906 0.25812 0.06195 1.00000
  Th4 Th 0.87094 0.74188 0.56195 1.00000
  Te1 Te 0.76412 0.52823 0.10712 1.00000
  Te2 Te 0.76412 0.52823 0.39288 1.00000
  Te3 Te 0.23588 0.47177 0.89288 1.00000
  Te4 Te 0.23588 0.47177 0.60712 1.00000
  Te5 Te 0.91315 0.82630 0.75000 1.00000
  Te6 Te 0.08685 0.17370 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
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