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Cs5Re(ClO2)2

Alexandria ALEX

Alex-ID: agm004680331 · Space group: Amm2 (#38)

Basic Information

Formula
Cs5Re(ClO2)2
Alex-ID
agm004680331
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
386.04
ų
Cell a
7.4789
Å
Cell b
6.7324
Å
Cell c
9.2202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Re(ClO2)2
Cs
5.00 · 41.7%
Re
1.00 · 8.3%
Cl
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
-1.9418
eV/atom
Corrected total energy
-62.3724
eV
Raw total energy
-59.5633
eV

Electronic Structure

Indirect band gap
0.1146
eV
Direct band gap
0.1623
eV
DOS at Fermi level
5.4618
Total magnetisation
-1.9957
μB

Additional Information

Prototype ID

AB2C4D5_34_spg38

Decomposition

Cs3ReO4 CsCl

Computed at

2022-06-23 08:58:21.173585

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: agm004680331).

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 agm004680331
data_agm004680331
_cell_length_a     7.47890
_cell_length_b     6.73237
_cell_length_c     9.22018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.74128
_cell_volume       386.04293
_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
  Cs1 Cs 0.06562 0.36168 0.20682 1.00000
  Cs2 Cs 0.47425 0.00000 0.50000 1.00000
  Cs3 Cs 0.06562 0.36168 0.79318 1.00000
  Cs4 Cs 0.70393 0.63832 0.79318 1.00000
  Cs5 Cs 0.70393 0.63832 0.20682 1.00000
  Re1 Re 0.40792 1.00000 0.00000 1.00000
  Cl1 Cl 0.94193 0.57976 0.50000 1.00000
  Cl2 Cl 0.36217 0.42024 0.50000 1.00000
  O1 O 0.58204 1.00000 0.14815 1.00000
  O2 O 0.58204 1.00000 0.85185 1.00000
  O3 O 0.38983 0.26347 0.00000 1.00000
  O4 O 0.12636 0.73653 0.00000 1.00000
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