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KCe2USe5

Alexandria ALEX

Alex-ID: agm005178291 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
KCe2USe5
Alex-ID
agm005178291
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
289.97
ų
Cell a
5.2843
Å
Cell b
7.5056
Å
Cell c
8.6323
Å
α angle
115.77
°
β angle
107.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe2USe5
K
1.00 · 11.1%
Ce
2.00 · 22.2%
U
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-1.4449
eV/atom
Corrected total energy
-54.7151
eV
Raw total energy
-54.7151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
18.3658
Total magnetisation
4.9426
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Ce2Se3 KCeSe2 U2Se3

Computed at

2023-01-09 10:29:11.498681

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: agm005178291).

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 agm005178291
data_agm005178291
_cell_length_a     5.28427
_cell_length_b     7.50564
_cell_length_c     8.63229
_cell_angle_alpha  115.76890
_cell_angle_beta   107.82289
_cell_angle_gamma  90.00000
_cell_volume       289.97074
_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
  K1 K 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.20265 0.20265 0.40530 1.00000
  Ce2 Ce 0.79735 0.79735 0.59470 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.65065 0.91152 0.30129 1.00000
  Se2 Se 0.34935 0.08848 0.69871 1.00000
  Se3 Se 0.34935 0.61023 0.69871 1.00000
  Se4 Se 0.65065 0.38977 0.30129 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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