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Ce2USe3

Alexandria ALEX

Alex-ID: agm005757140 · Space group: C2/m (#12)

Basic Information

Formula
Ce2USe3
Alex-ID
agm005757140
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.36
ų
Cell a
7.1068
Å
Cell b
7.1068
Å
Cell c
7.3301
Å
α angle
99.30
°
β angle
99.30
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2USe3
Ce
4.00 · 33.3%
U
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-1.5286
eV/atom
Corrected total energy
-85.5989
eV
Raw total energy
-85.5989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
31.5917
Total magnetisation
-4.6583
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Ce3Se4 U2Se CeSe

Computed at

2023-08-24 21:37:31.770014

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: agm005757140).

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 agm005757140
data_agm005757140
_cell_length_a     7.10677
_cell_length_b     7.10677
_cell_length_c     7.33008
_cell_angle_alpha  99.29893
_cell_angle_beta   99.29891
_cell_angle_gamma  120.01421
_cell_volume       303.36005
_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 0.83333 0.16666 0.50000 1.00000
  Ce2 Ce 0.33333 0.66666 0.00000 1.00000
  Ce3 Ce 0.16905 0.83095 0.50000 1.00000
  Ce4 Ce 0.49762 0.50238 0.50000 1.00000
  U1 U 0.00059 0.99941 1.00000 1.00000
  U2 U 0.66608 0.33392 0.00000 1.00000
  Se1 Se 0.59034 0.92367 0.75646 1.00000
  Se2 Se 0.07633 0.40966 0.24354 1.00000
  Se3 Se 0.91329 0.58432 0.75372 1.00000
  Se4 Se 0.25099 0.24662 0.75371 1.00000
  Se5 Se 0.41568 0.08671 0.24628 1.00000
  Se6 Se 0.75338 0.74901 0.24628 1.00000
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