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Cs3Rb(ThTe3)2

Alexandria ALEX

Alex-ID: agm043416635 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Rb(ThTe3)2
Alex-ID
agm043416635
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
546.94
ų
Cell a
8.4115
Å
Cell b
8.4115
Å
Cell c
9.3611
Å
α angle
81.29
°
β angle
98.71
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb(ThTe3)2
Cs
3.00 · 25.0%
Rb
1.00 · 8.3%
Th
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2462
eV/atom
Corrected total energy
-52.1858
eV
Raw total energy
-52.1858
eV

Electronic Structure

Indirect band gap
2.1052
eV
Direct band gap
2.1157
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Cs2ThTe3 Rb2ThTe3

Computed at

2025-01-25 01:50:25

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: agm043416635).

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 agm043416635
data_agm043416635
_cell_length_a     8.41155
_cell_length_b     8.41155
_cell_length_c     9.36114
_cell_angle_alpha  81.29031
_cell_angle_beta   98.70969
_cell_angle_gamma  60.04415
_cell_volume       546.94417
_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 0.15318 0.15318 0.00000 1.00000
  Cs2 Cs 0.84682 0.84682 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.33198 0.33198 0.50000 1.00000
  Th2 Th 0.66802 0.66802 0.50000 1.00000
  Te1 Te 0.44537 0.93208 0.69974 1.00000
  Te2 Te 0.31005 0.68995 0.30616 1.00000
  Te3 Te 0.55463 0.06792 0.30026 1.00000
  Te4 Te 0.06792 0.55463 0.69974 1.00000
  Te5 Te 0.68995 0.31005 0.69384 1.00000
  Te6 Te 0.93208 0.44537 0.30026 1.00000
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