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CeUSe2

Alexandria ALEX

Alex-ID: agm005678068 · Space group: R-3m (#166)

Basic Information

Formula
CeUSe2
Alex-ID
agm005678068
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
99.46
ų
Cell a
4.1015
Å
Cell b
4.1015
Å
Cell c
7.2231
Å
α angle
73.43
°
β angle
73.43
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeUSe2
Ce
1.00 · 25.0%
U
1.00 · 25.0%
Se
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-1.3971
eV/atom
Corrected total energy
-29.7918
eV
Raw total energy
-29.7918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.8608
Total magnetisation
3.5409
μB

Additional Information

Prototype ID

ABC2_5_spg166

Decomposition

Ce2Se3 U2Se

Computed at

2023-07-13 11:31:32.913053

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: agm005678068).

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 agm005678068
data_agm005678068
_cell_length_a     4.10150
_cell_length_b     4.10150
_cell_length_c     7.22305
_cell_angle_alpha  73.43322
_cell_angle_beta   73.43322
_cell_angle_gamma  60.10216
_cell_volume       99.45801
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.75263 0.75263 0.74220 1.00000
  Se2 Se 0.24737 0.24737 0.25780 1.00000
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