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LiY2USe5

Alexandria ALEX

Alex-ID: agm005152264 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiY2USe5
Alex-ID
agm005152264
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
428.88
ų
Cell a
4.0516
Å
Cell b
8.7373
Å
Cell c
12.4546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2USe5
Li
2.00 · 11.1%
Y
4.00 · 22.2%
U
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
-1.4498
eV/atom
Corrected total energy
-113.2590
eV
Raw total energy
-113.2590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
14.3791
Total magnetisation
5.5517
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Y2Se3 U2Se3 LiYSe2

Computed at

2023-01-16 03:10:22.688143

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: agm005152264).

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 agm005152264
data_agm005152264
_cell_length_a     4.05158
_cell_length_b     8.73732
_cell_length_c     12.45463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.40630
_cell_volume       428.87942
_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
  Li1 Li 0.51990 0.03981 0.97393 1.00000
  Li2 Li 0.48010 0.96019 0.47393 1.00000
  Y1 Y 0.87318 0.74637 0.79315 1.00000
  Y2 Y 0.10779 0.21558 0.68634 1.00000
  Y3 Y 0.12682 0.25363 0.29315 1.00000
  Y4 Y 0.89221 0.78442 0.18634 1.00000
  U1 U 0.80015 0.60030 0.50468 1.00000
  U2 U 0.19985 0.39970 0.00468 1.00000
  Se1 Se 0.36738 0.73475 0.00201 1.00000
  Se2 Se 0.68952 0.37904 0.84164 1.00000
  Se3 Se 0.49821 0.99641 0.78133 1.00000
  Se4 Se 0.28564 0.57127 0.66694 1.00000
  Se5 Se 0.95283 0.90566 0.57395 1.00000
  Se6 Se 0.63262 0.26525 0.50201 1.00000
  Se7 Se 0.31048 0.62096 0.34164 1.00000
  Se8 Se 0.50179 0.00359 0.28133 1.00000
  Se9 Se 0.71436 0.42873 0.16694 1.00000
  Se10 Se 0.04717 0.09434 0.07395 1.00000
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