Navigation

HEAS Data Platform · Materials Science Database

Re2ClO8

Alexandria ALEX

Alex-ID: agm006006594 · Space group: P-1 (#2)

Basic Information

Formula
Re2ClO8
Alex-ID
agm006006594
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
221.80
ų
Cell a
5.8709
Å
Cell b
4.9587
Å
Cell c
8.3657
Å
α angle
82.01
°
β angle
106.98
°
γ angle
107.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2ClO8
Re
2.00 · 18.2%
Cl
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-1.6493
eV/atom
Corrected total energy
-83.9577
eV
Raw total energy
-78.3394
eV

Electronic Structure

Indirect band gap
0.2748
eV
Direct band gap
0.3032
eV
DOS at Fermi level
1.1997
Total magnetisation
1.1088
μB

Additional Information

Prototype ID

AB2C8_2004_spg2

Decomposition

ClO2 Re2O7 Cl2O

Computed at

2023-09-28 23:03:30

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: agm006006594).

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 agm006006594
data_agm006006594
_cell_length_a     5.87093
_cell_length_b     4.95875
_cell_length_c     8.36565
_cell_angle_alpha  82.01186
_cell_angle_beta   106.98244
_cell_angle_gamma  107.49950
_cell_volume       221.79538
_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
  Re1 Re 0.27876 0.46193 0.73220 1.00000
  Re2 Re 0.72124 0.53807 0.26780 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.43573 0.57639 0.15097 1.00000
  O2 O 0.01311 0.21644 0.80733 1.00000
  O3 O 0.23784 0.40466 0.52517 1.00000
  O4 O 0.76216 0.59534 0.47483 1.00000
  O5 O 0.98689 0.78356 0.19267 1.00000
  O6 O 0.56427 0.42361 0.84903 1.00000
  O7 O 0.27598 0.80656 0.74549 1.00000
  O8 O 0.72402 0.19344 0.25451 1.00000
Get direct link