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CeU3Se8

Alexandria ALEX

Alex-ID: agm071407643 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CeU3Se8
Alex-ID
agm071407643
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,659.18
ų
Cell a
11.8385
Å
Cell b
11.8385
Å
Cell c
11.8385
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeU3Se8
Ce
4.00 · 8.3%
U
12.00 · 25.0%
Se
32.00 · 66.7%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-1.2236
eV/atom
Corrected total energy
-329.6242
eV
Raw total energy
-329.6242
eV

Electronic Structure

Indirect band gap
0.0158
eV
Direct band gap
0.0255
eV
DOS at Fermi level
109.1338
Total magnetisation
24.0045
μB

Additional Information

Prototype ID

AB3C8_21_spg212

Decomposition

USe2 CeSe2

Computed at

2024-09-10 16:51:21.688607

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: agm071407643).

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 agm071407643
data_agm071407643
_cell_length_a     11.83853
_cell_length_b     11.83853
_cell_length_c     11.83853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1659.18022
_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 0.12500 0.12500 0.12500 1.00000
  Ce2 Ce 0.37500 0.87500 0.62500 1.00000
  Ce3 Ce 0.87500 0.62500 0.37500 1.00000
  Ce4 Ce 0.62500 0.37500 0.87500 1.00000
  U1 U 0.12500 0.62018 0.62982 1.00000
  U2 U 0.37500 0.37982 0.12982 1.00000
  U3 U 0.87500 0.12018 0.87018 1.00000
  U4 U 0.62500 0.87982 0.37018 1.00000
  U5 U 0.62982 0.12500 0.62018 1.00000
  U6 U 0.12982 0.37500 0.37982 1.00000
  U7 U 0.87018 0.87500 0.12018 1.00000
  U8 U 0.37018 0.62500 0.87982 1.00000
  U9 U 0.62018 0.62982 0.12500 1.00000
  U10 U 0.37982 0.12982 0.37500 1.00000
  U11 U 0.12018 0.87018 0.87500 1.00000
  U12 U 0.87982 0.37018 0.62500 1.00000
  Se1 Se 0.12711 0.85740 0.63771 1.00000
  Se2 Se 0.37289 0.14260 0.13771 1.00000
  Se3 Se 0.87289 0.35740 0.86229 1.00000
  Se4 Se 0.62711 0.64260 0.36229 1.00000
  Se5 Se 0.63771 0.12711 0.85740 1.00000
  Se6 Se 0.13771 0.37289 0.14260 1.00000
  Se7 Se 0.86229 0.87289 0.35740 1.00000
  Se8 Se 0.36229 0.62711 0.64260 1.00000
  Se9 Se 0.85740 0.63771 0.12711 1.00000
  Se10 Se 0.14260 0.13771 0.37289 1.00000
  Se11 Se 0.35740 0.86229 0.87289 1.00000
  Se12 Se 0.64260 0.36229 0.62711 1.00000
  Se13 Se 0.10740 0.87711 0.11229 1.00000
  Se14 Se 0.39260 0.12289 0.61229 1.00000
  Se15 Se 0.60740 0.62289 0.88771 1.00000
  Se16 Se 0.89260 0.37711 0.38771 1.00000
  Se17 Se 0.37711 0.38771 0.89260 1.00000
  Se18 Se 0.62289 0.88771 0.60740 1.00000
  Se19 Se 0.12289 0.61229 0.39260 1.00000
  Se20 Se 0.87711 0.11229 0.10740 1.00000
  Se21 Se 0.88771 0.60740 0.62289 1.00000
  Se22 Se 0.38771 0.89260 0.37711 1.00000
  Se23 Se 0.11229 0.10740 0.87711 1.00000
  Se24 Se 0.61229 0.39260 0.12289 1.00000
  Se25 Se 0.88121 0.88121 0.88121 1.00000
  Se26 Se 0.61879 0.11879 0.38121 1.00000
  Se27 Se 0.11879 0.38121 0.61879 1.00000
  Se28 Se 0.38121 0.61879 0.11879 1.00000
  Se29 Se 0.13121 0.63121 0.86879 1.00000
  Se30 Se 0.36879 0.36879 0.36879 1.00000
  Se31 Se 0.63121 0.86879 0.13121 1.00000
  Se32 Se 0.86879 0.13121 0.63121 1.00000
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