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Ce(USe3)4

Alexandria ALEX

Alex-ID: agm099649840 · Space group: Pm (#6)

Basic Information

Formula
Ce(USe3)4
Alex-ID
agm099649840
Elements
3
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
467.55
ų
Cell a
5.5135
Å
Cell b
8.5773
Å
Cell c
9.9166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
85.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(USe3)4
Ce
1.00 · 5.9%
U
4.00 · 23.5%
Se
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.9944
eV/atom
Corrected total energy
-109.8785
eV
Raw total energy
-109.8785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
25.1683
Total magnetisation
5.1907
μB

Additional Information

Prototype ID

AB4C12_349_spg6

Decomposition

USe2 USe3 CeSe2

Computed at

2025-04-21 09:02:53

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: agm099649840).

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 agm099649840
data_agm099649840
_cell_length_a     5.51347
_cell_length_b     8.57727
_cell_length_c     9.91657
_cell_angle_alpha  90.00237
_cell_angle_beta   90.00191
_cell_angle_gamma  85.56366
_cell_volume       467.55472
_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 0.51065 0.14433 0.75002 1.00000
  U1 U 0.93978 0.91790 0.03599 1.00000
  U2 U 0.93980 0.91792 0.46402 1.00000
  U3 U 0.55770 0.55099 0.02612 1.00000
  U4 U 0.55769 0.55101 0.47389 1.00000
  Se1 Se 0.99676 0.99116 0.74997 1.00000
  Se2 Se 0.66161 0.05624 0.25000 1.00000
  Se3 Se 0.48746 0.48646 0.75003 1.00000
  Se4 Se 0.34931 0.43340 0.24998 1.00000
  Se5 Se 0.75801 0.24677 0.98935 1.00000
  Se6 Se 0.75784 0.24679 0.51066 1.00000
  Se7 Se 0.46537 0.87696 0.95609 1.00000
  Se8 Se 0.46543 0.87699 0.54396 1.00000
  Se9 Se 0.03868 0.60697 0.95612 1.00000
  Se10 Se 0.18947 0.04526 0.25001 1.00000
  Se11 Se 0.03879 0.60694 0.54380 1.00000
  Se12 Se 0.78565 0.69391 0.24999 1.00000
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