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Li7USe6

Alexandria ALEX

Alex-ID: agm005583333 · Space group: R3 (#146)

Basic Information

Formula
Li7USe6
Alex-ID
agm005583333
Elements
3
Sites
14
Space group
R3 (#146)
Crystal system
trigonal
Volume
303.40
ų
Cell a
7.3254
Å
Cell b
7.3254
Å
Cell c
7.7789
Å
α angle
61.91
°
β angle
61.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7USe6
Li
7.00 · 50.0%
U
1.00 · 7.1%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.2040
eV/atom
Corrected total energy
-62.4846
eV
Raw total energy
-62.4846
eV

Electronic Structure

Indirect band gap
0.5355
eV
Direct band gap
0.5420
eV
DOS at Fermi level
0.0711
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB6C7_13_spg146

Decomposition

Li3USe4 Li2Se

Computed at

2023-06-08 21:34:34.061353

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: agm005583333).

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 agm005583333
data_agm005583333
_cell_length_a     7.32536
_cell_length_b     7.32536
_cell_length_c     7.77890
_cell_angle_alpha  61.91065
_cell_angle_beta   61.91067
_cell_angle_gamma  59.99999
_cell_volume       303.40091
_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 0.91325 0.21717 0.36020 1.00000
  Li2 Li 0.47195 0.12361 0.65122 1.00000
  Li3 Li 0.75323 0.47195 0.65122 1.00000
  Li4 Li 0.66023 0.66023 0.01932 1.00000
  Li5 Li 0.21717 0.50938 0.36020 1.00000
  Li6 Li 0.50938 0.91325 0.36020 1.00000
  Li7 Li 0.12361 0.75323 0.65122 1.00000
  U1 U 0.99812 0.99812 0.00565 1.00000
  Se1 Se 0.77410 0.07068 0.76352 1.00000
  Se2 Se 0.61928 0.24255 0.24789 1.00000
  Se3 Se 0.89027 0.61928 0.24789 1.00000
  Se4 Se 0.07068 0.39170 0.76352 1.00000
  Se5 Se 0.39170 0.77410 0.76352 1.00000
  Se6 Se 0.24255 0.89027 0.24789 1.00000
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