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La5(USe6)2

Alexandria ALEX

Alex-ID: agm005682973 · Space group: C2/m (#12)

Basic Information

Formula
La5(USe6)2
Alex-ID
agm005682973
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
598.63
ų
Cell a
7.8808
Å
Cell b
9.1653
Å
Cell c
9.6273
Å
α angle
105.79
°
β angle
90.00
°
γ angle
115.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(USe6)2
La
5.00 · 26.3%
U
2.00 · 10.5%
Se
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-1.6933
eV/atom
Corrected total energy
-121.2729
eV
Raw total energy
-121.2729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
6.0403
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

La2U2Se9 La2USe5 La10Se19

Computed at

2023-06-26 07:42:36.543443

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: agm005682973).

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 agm005682973
data_agm005682973
_cell_length_a     7.88077
_cell_length_b     9.16534
_cell_length_c     9.62730
_cell_angle_alpha  105.79174
_cell_angle_beta   90.00000
_cell_angle_gamma  115.46260
_cell_volume       598.63450
_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
  La1 La 0.29500 0.58999 0.63732 1.00000
  La2 La 0.31218 0.62437 0.17513 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.68782 0.37563 0.82487 1.00000
  La5 La 0.70500 0.41001 0.36268 1.00000
  U1 U 0.74672 0.00000 0.00000 1.00000
  U2 U 0.25328 1.00000 1.00000 1.00000
  Se1 Se 0.99733 0.99466 0.19423 1.00000
  Se2 Se 0.09375 0.65403 0.91149 1.00000
  Se3 Se 0.56029 0.65403 0.91149 1.00000
  Se4 Se 0.10326 0.70194 0.43314 1.00000
  Se5 Se 0.59867 0.70194 0.43314 1.00000
  Se6 Se 0.49685 0.99371 0.78595 1.00000
  Se7 Se 0.50315 0.00629 0.21405 1.00000
  Se8 Se 0.89674 0.29806 0.56686 1.00000
  Se9 Se 0.40133 0.29806 0.56686 1.00000
  Se10 Se 0.90625 0.34597 0.08851 1.00000
  Se11 Se 0.43971 0.34597 0.08851 1.00000
  Se12 Se 0.00267 0.00534 0.80577 1.00000
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