Navigation

HEAS Data Platform · Materials Science Database

Li2ReO3

Alexandria ALEX

Alex-ID: agm005272209 · Space group: R-3c (#167)

Basic Information

Formula
Li2ReO3
Alex-ID
agm005272209
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
107.88
ų
Cell a
5.7795
Å
Cell b
5.7795
Å
Cell c
5.7795
Å
α angle
51.10
°
β angle
51.10
°
γ angle
51.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ReO3
Li
4.00 · 33.3%
Re
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2117
eV/atom
Formation energy
-1.9359
eV/atom
Corrected total energy
-85.5316
eV
Raw total energy
-81.3178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
3.9877
Total magnetisation
1.7779
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

LiReO4 Li5ReO6 Re

Computed at

2023-04-21 15:15:11.520632

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: agm005272209).

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 agm005272209
data_agm005272209
_cell_length_a     5.77951
_cell_length_b     5.77951
_cell_length_c     5.77951
_cell_angle_alpha  51.10107
_cell_angle_beta   51.10107
_cell_angle_gamma  51.10107
_cell_volume       107.87860
_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 0.17502 0.17502 0.17502 1.00000
  Li2 Li 0.32498 0.32498 0.32498 1.00000
  Li3 Li 0.82498 0.82498 0.82498 1.00000
  Li4 Li 0.67502 0.67502 0.67502 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  O1 O 0.89413 0.60587 0.25000 1.00000
  O2 O 0.25000 0.89413 0.60587 1.00000
  O3 O 0.75000 0.10587 0.39413 1.00000
  O4 O 0.39413 0.75000 0.10587 1.00000
  O5 O 0.10587 0.39413 0.75000 1.00000
  O6 O 0.60587 0.25000 0.89413 1.00000
Get direct link