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Li5ReO8

Alexandria ALEX

Alex-ID: agm003680907 · Space group: I-4m2 (#119)

Basic Information

Formula
Li5ReO8
Alex-ID
agm003680907
Elements
3
Sites
14
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
134.44
ų
Cell a
5.5899
Å
Cell b
5.5899
Å
Cell c
5.5899
Å
α angle
109.87
°
β angle
108.68
°
γ angle
109.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5ReO8
Li
5.00 · 35.7%
Re
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
-1.8775
eV/atom
Corrected total energy
-87.9681
eV
Raw total energy
-82.3498
eV

Electronic Structure

Indirect band gap
2.3119
eV
Direct band gap
2.3311
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_83_spg119

Decomposition

LiReO4 Li5ReO6 LiO8

Computed at

2022-04-10 11:12:39.029397

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: agm003680907).

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 agm003680907
data_agm003680907
_cell_length_a     5.58992
_cell_length_b     5.58992
_cell_length_c     5.58992
_cell_angle_alpha  109.86751
_cell_angle_beta   108.68151
_cell_angle_gamma  109.86751
_cell_volume       134.44154
_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 0.87030 0.21703 0.08589 1.00000
  Li2 Li 0.91411 0.78441 0.13114 1.00000
  Li3 Li 0.86886 0.78297 0.65327 1.00000
  Li4 Li 0.50000 0.00000 0.50000 1.00000
  Li5 Li 0.34673 0.21559 0.12970 1.00000
  Re1 Re 0.25000 0.50000 0.75000 1.00000
  O1 O 0.19228 0.78881 0.98220 1.00000
  O2 O 0.01780 0.21008 0.80661 1.00000
  O3 O 0.82919 0.38399 0.44470 1.00000
  O4 O 0.55530 0.38449 0.93929 1.00000
  O5 O 0.55480 0.61551 0.17081 1.00000
  O6 O 0.59653 0.78992 0.80772 1.00000
  O7 O 0.19339 0.21119 0.40347 1.00000
  O8 O 0.06071 0.61601 0.44520 1.00000
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