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Cs2ThSe3

Alexandria ALEX

Alex-ID: agm049529319 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs2ThSe3
Alex-ID
agm049529319
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
469.24
ų
Cell a
8.8752
Å
Cell b
4.4859
Å
Cell c
11.8266
Å
α angle
90.00
°
β angle
94.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ThSe3
Cs
4.00 · 33.3%
Th
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.5568
eV/atom
Corrected total energy
-57.8953
eV
Raw total energy
-57.8953
eV

Electronic Structure

Indirect band gap
2.0261
eV
Direct band gap
2.0261
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_200_spg63

Decomposition

Cs2ThSe3

Computed at

2025-02-06 12:52:24

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: agm049529319).

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 agm049529319
data_agm049529319
_cell_length_a     8.87516
_cell_length_b     4.48587
_cell_length_c     11.82662
_cell_angle_alpha  90.00000
_cell_angle_beta   94.74343
_cell_angle_gamma  90.00000
_cell_volume       469.23825
_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 0.92412 0.75000 0.84985 1.00000
  Cs2 Cs 0.07588 0.25000 0.15015 1.00000
  Cs3 Cs 0.24397 0.75000 0.48491 1.00000
  Cs4 Cs 0.75603 0.25000 0.51509 1.00000
  Th1 Th 0.58559 0.75000 0.16496 1.00000
  Th2 Th 0.41441 0.25000 0.83504 1.00000
  Se1 Se 0.45347 0.25000 0.28433 1.00000
  Se2 Se 0.54653 0.75000 0.71567 1.00000
  Se3 Se 0.85877 0.75000 0.29881 1.00000
  Se4 Se 0.14123 0.25000 0.70119 1.00000
  Se5 Se 0.68159 0.25000 0.01552 1.00000
  Se6 Se 0.31841 0.75000 0.98448 1.00000
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