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Li3U3IrSe8

Alexandria ALEX

Alex-ID: agm004688984 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3U3IrSe8
Alex-ID
agm004688984
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
348.68
ų
Cell a
7.7040
Å
Cell b
7.7050
Å
Cell c
8.1124
Å
α angle
118.36
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3U3IrSe8
Li
3.00 · 20.0%
U
3.00 · 20.0%
Ir
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-1.0092
eV/atom
Corrected total energy
-91.5297
eV
Raw total energy
-91.5297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.2836
Total magnetisation
7.9837
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

U12Ir4Se31 Li2USe3 UIr3 U(IrSe3)2

Computed at

2023-02-08 20:51:43.520698

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: agm004688984).

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 agm004688984
data_agm004688984
_cell_length_a     7.70396
_cell_length_b     7.70497
_cell_length_c     8.11236
_cell_angle_alpha  118.36278
_cell_angle_beta   89.99446
_cell_angle_gamma  120.00471
_cell_volume       348.67561
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24470 0.48940 0.23409 1.00000
  Se2 Se 0.75530 0.51060 0.76591 1.00000
  Se3 Se 0.76673 0.53348 0.25657 1.00000
  Se4 Se 0.23327 0.46652 0.74343 1.00000
  Se5 Se 0.76674 0.98986 0.25658 1.00000
  Se6 Se 0.23326 0.01014 0.74342 1.00000
  Se7 Se 0.22314 0.98987 0.25657 1.00000
  Se8 Se 0.77686 0.01013 0.74343 1.00000
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