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ReClO3

Alexandria ALEX

Alex-ID: agm080204247 · Space group: I2_13 (#199)

Alexandria Database API

Basic Information

Formula
ReClO3
Alex-ID
agm080204247
Elements
3
Sites
20
Space group
I2_13 (#199)
Crystal system
cubic
Volume
556.68
ų
Cell a
8.9758
Å
Cell b
8.9758
Å
Cell c
8.9758
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReClO3
Re
4.00 · 20.0%
Cl
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.8426
eV/atom
Corrected total energy
-151.1583
eV
Raw total energy
-142.7308
eV

Electronic Structure

Indirect band gap
3.6697
eV
Direct band gap
3.7020
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

ABC3_10728_spg199

Decomposition

ReClO3

Computed at

2025-02-06 06:36:40

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: agm080204247).

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 agm080204247
data_agm080204247
_cell_length_a     8.97583
_cell_length_b     8.97583
_cell_length_c     8.97583
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       556.67619
_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 0.50000 1.00000 0.04847 1.00000
  Re2 Re 0.45153 0.45153 0.45153 1.00000
  Re3 Re 1.00000 0.04847 0.50000 1.00000
  Re4 Re 0.04847 0.50000 1.00000 1.00000
  Cl1 Cl 0.50000 1.00000 0.79958 1.00000
  Cl2 Cl 0.70042 0.70042 0.70042 1.00000
  Cl3 Cl 1.00000 0.79958 0.50000 1.00000
  Cl4 Cl 0.79958 0.50000 1.00000 1.00000
  O1 O 0.25953 0.46416 0.43456 1.00000
  O2 O 0.52960 0.82497 0.06544 1.00000
  O3 O 0.24047 0.67503 0.20463 1.00000
  O4 O 0.97040 0.03584 0.29537 1.00000
  O5 O 0.03584 0.29537 0.97040 1.00000
  O6 O 0.67503 0.20463 0.24047 1.00000
  O7 O 0.82497 0.06544 0.52960 1.00000
  O8 O 0.46416 0.43456 0.25953 1.00000
  O9 O 0.20463 0.24047 0.67503 1.00000
  O10 O 0.29537 0.97040 0.03584 1.00000
  O11 O 0.43456 0.25953 0.46416 1.00000
  O12 O 0.06544 0.52960 0.82497 1.00000
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