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Cs2Th(BiTe3)2

Alexandria ALEX

Alex-ID: agm004578611 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Th(BiTe3)2
Alex-ID
agm004578611
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
530.05
ų
Cell a
8.5588
Å
Cell b
8.0419
Å
Cell c
9.8564
Å
α angle
109.04
°
β angle
90.00
°
γ angle
122.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Th(BiTe3)2
Cs
2.00 · 18.2%
Th
1.00 · 9.1%
Bi
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
-0.6194
eV/atom
Corrected total energy
-42.5602
eV
Raw total energy
-42.5602
eV

Electronic Structure

Indirect band gap
0.1348
eV
Direct band gap
0.1354
eV
DOS at Fermi level
1.6393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_22_spg2

Decomposition

CsBiTe2 Cs(ThTe3)2 Bi

Computed at

2022-06-26 00:09:37.529025

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: agm004578611).

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 agm004578611
data_agm004578611
_cell_length_a     8.55880
_cell_length_b     8.04188
_cell_length_c     9.85636
_cell_angle_alpha  109.03512
_cell_angle_beta   90.00000
_cell_angle_gamma  122.15009
_cell_volume       530.04678
_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 0.69268 0.38536 0.14559 1.00000
  Cs2 Cs 0.30732 0.61464 0.85441 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.92764 0.85529 0.80169 1.00000
  Bi2 Bi 0.07236 0.14471 0.19831 1.00000
  Te1 Te 0.73491 0.46983 0.54336 1.00000
  Te2 Te 0.21306 0.89741 0.23191 1.00000
  Te3 Te 0.31565 0.10259 0.76809 1.00000
  Te4 Te 0.78694 0.10259 0.76809 1.00000
  Te5 Te 0.68435 0.89741 0.23191 1.00000
  Te6 Te 0.26509 0.53017 0.45664 1.00000
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