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Li2Cd2ReO6

Alexandria ALEX

Alex-ID: agm004580957 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Cd2ReO6
Alex-ID
agm004580957
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.75
ų
Cell a
5.7354
Å
Cell b
5.7354
Å
Cell c
5.2269
Å
α angle
97.23
°
β angle
97.23
°
γ angle
118.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd2ReO6
Li
2.00 · 18.2%
Cd
2.00 · 18.2%
Re
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-1.7945
eV/atom
Corrected total energy
-67.6121
eV
Raw total energy
-63.3984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_367_spg12

Decomposition

LiReO4 CdO Li5ReO6 Cd

Computed at

2022-06-24 02:07:54.945462

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: agm004580957).

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 agm004580957
data_agm004580957
_cell_length_a     5.73545
_cell_length_b     5.73545
_cell_length_c     5.22694
_cell_angle_alpha  97.23476
_cell_angle_beta   97.23476
_cell_angle_gamma  118.95353
_cell_volume       145.75287
_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 0.86851 0.13149 0.00000 1.00000
  Li2 Li 0.13149 0.86851 0.00000 1.00000
  Cd1 Cd 0.33893 0.66107 0.50000 1.00000
  Cd2 Cd 0.66107 0.33893 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  O1 O 0.78470 0.78470 0.72917 1.00000
  O2 O 0.04219 0.32611 0.71400 1.00000
  O3 O 0.21530 0.21530 0.27083 1.00000
  O4 O 0.32611 0.04219 0.71400 1.00000
  O5 O 0.95781 0.67389 0.28600 1.00000
  O6 O 0.67389 0.95781 0.28600 1.00000
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