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Ce(ThSe3)2

Alexandria ALEX

Alex-ID: agm005692359 · Space group: P-3 (#147)

Basic Information

Formula
Ce(ThSe3)2
Alex-ID
agm005692359
Elements
3
Sites
9
Space group
P-3 (#147)
Crystal system
trigonal
Volume
235.76
ų
Cell a
4.6119
Å
Cell b
7.6830
Å
Cell c
7.6830
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ThSe3)2
Ce
1.00 · 11.1%
Th
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-1.6594
eV/atom
Corrected total energy
-56.6566
eV
Raw total energy
-56.6565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
2.0455
Total magnetisation
0.1126
μB

Additional Information

Prototype ID

AB2C6_56_spg2

Decomposition

ThSe2 CeSe2

Computed at

2023-07-09 12:34:56.275380

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: agm005692359).

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 agm005692359
data_agm005692359
_cell_length_a     4.61191
_cell_length_b     7.68304
_cell_length_c     7.68304
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.76423
_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
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.25330 0.66667 0.33333 1.00000
  Th2 Th 0.74670 0.33333 0.66667 1.00000
  Se1 Se 0.24900 0.61897 0.70187 1.00000
  Se2 Se 0.24900 0.08290 0.38103 1.00000
  Se3 Se 0.24900 0.29813 0.91710 1.00000
  Se4 Se 0.75100 0.38103 0.29813 1.00000
  Se5 Se 0.75100 0.91710 0.61897 1.00000
  Se6 Se 0.75100 0.70187 0.08290 1.00000
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