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Cs2Th(CuSe2)2

Alexandria ALEX

Alex-ID: agm011476930 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Th(CuSe2)2
Alex-ID
agm011476930
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.95
ų
Cell a
9.7086
Å
Cell b
9.7086
Å
Cell c
8.0726
Å
α angle
64.23
°
β angle
64.23
°
γ angle
25.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Th(CuSe2)2
Cs
2.00 · 22.2%
Th
1.00 · 11.1%
Cu
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.1106
eV/atom
Corrected total energy
-41.4131
eV
Raw total energy
-41.4131
eV

Electronic Structure

Indirect band gap
1.4304
eV
Direct band gap
1.4304
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_165_spg12

Decomposition

CsThCuSe3 CsCuSe

Computed at

2024-04-21 16:47:46.983693

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: agm011476930).

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 agm011476930
data_agm011476930
_cell_length_a     9.70863
_cell_length_b     9.70863
_cell_length_c     8.07260
_cell_angle_alpha  64.23175
_cell_angle_beta   64.23175
_cell_angle_gamma  25.56721
_cell_volume       293.94859
_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 0.85311 0.85311 0.16766 1.00000
  Cs2 Cs 0.14689 0.14689 0.83234 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.36840 0.36840 0.72349 1.00000
  Cu2 Cu 0.63160 0.63160 0.27651 1.00000
  Se1 Se 0.82406 0.82406 0.67143 1.00000
  Se2 Se 0.17594 0.17594 0.32857 1.00000
  Se3 Se 0.49013 0.49013 0.75873 1.00000
  Se4 Se 0.50987 0.50987 0.24127 1.00000
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