Navigation

HEAS Data Platform · Materials Science Database

Li3U(AgSe3)2

Alexandria ALEX

Alex-ID: agm004635862 · Space group: C2/m (#12)

Basic Information

Formula
Li3U(AgSe3)2
Alex-ID
agm004635862
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.57
ų
Cell a
6.6613
Å
Cell b
6.6613
Å
Cell c
7.0103
Å
α angle
101.24
°
β angle
101.24
°
γ angle
116.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3U(AgSe3)2
Li
3.00 · 25.0%
U
1.00 · 8.3%
Ag
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.7921
eV/atom
Corrected total energy
-53.1814
eV
Raw total energy
-53.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_276_spg12

Decomposition

Li3USe4 Ag2Se AgSe2

Computed at

2022-06-27 19:20:42.638131

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: agm004635862).

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 agm004635862
data_agm004635862
_cell_length_a     6.66130
_cell_length_b     6.66130
_cell_length_c     7.01026
_cell_angle_alpha  101.23576
_cell_angle_beta   101.23576
_cell_angle_gamma  116.51034
_cell_volume       258.56665
_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 0.15967 0.84033 0.50000 1.00000
  Li2 Li 0.84033 0.15967 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.32282 0.67718 0.00000 1.00000
  Ag2 Ag 0.67718 0.32282 0.00000 1.00000
  Se1 Se 0.92845 0.60329 0.73212 1.00000
  Se2 Se 0.74764 0.74764 0.22495 1.00000
  Se3 Se 0.07155 0.39671 0.26788 1.00000
  Se4 Se 0.60329 0.92845 0.73212 1.00000
  Se5 Se 0.25236 0.25236 0.77505 1.00000
  Se6 Se 0.39671 0.07155 0.26788 1.00000
Get direct link