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CsTh(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787619 · Space group: I222 (#23)

Basic Information

Formula
CsTh(CuSe2)2
Alex-ID
agm004787619
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
276.03
ų
Cell a
6.6601
Å
Cell b
7.2527
Å
Cell c
7.2527
Å
α angle
75.18
°
β angle
62.67
°
γ angle
62.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTh(CuSe2)2
Cs
1.00 · 12.5%
Th
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3146
eV/atom
Formation energy
-0.7274
eV/atom
Corrected total energy
-36.3803
eV
Raw total energy
-36.3803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.1159
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

ABC2D4_384_spg23

Decomposition

CsThCuSe3 CuSe

Computed at

2022-07-13 14:40:57.118713

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: agm004787619).

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 agm004787619
data_agm004787619
_cell_length_a     6.66008
_cell_length_b     7.25273
_cell_length_c     7.25273
_cell_angle_alpha  75.17604
_cell_angle_beta   62.66816
_cell_angle_gamma  62.66816
_cell_volume       276.02852
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.13064 0.36936 0.36936 1.00000
  Cu2 Cu 0.86936 0.63064 0.63064 1.00000
  Se1 Se 0.41892 0.15225 0.50298 1.00000
  Se2 Se 0.07415 0.84775 0.49702 1.00000
  Se3 Se 0.92585 0.50298 0.15225 1.00000
  Se4 Se 0.58108 0.49702 0.84775 1.00000
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