ReC5ClO5
Alexandria ALEXAlex-ID: agm006222765 · Space group: Pnma (#62)
Basic Information
Formula
ReC5ClO5
Alex-ID
agm006222765
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
947.05
ų
Cell a
6.2902
Å
Cell b
12.2529
Å
Cell c
12.2878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ReC5ClO5
Re
4.00 · 8.3%
C
20.00 · 41.7%
Cl
4.00 · 8.3%
O
20.00 · 41.7%
Energy & Stability
Energy above hull
0.1717
eV/atom
Formation energy
-1.0899
eV/atom
Corrected total energy
-390.7652
eV
Raw total energy
-376.7194
eV
Electronic Structure
Indirect band gap
2.6507
eV
Direct band gap
2.7290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC5D5_7_spg62
Decomposition
ReCl3 CO2 ReO3 C
Computed at
2024-06-24 13:46:25.012116
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: agm006222765).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006222765
data_agm006222765
_cell_length_a 6.29016
_cell_length_b 12.25285
_cell_length_c 12.28780
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 947.04997
_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 0.94907 0.12529 0.75000 1.00000
Re2 Re 0.44907 0.37471 0.25000 1.00000
Re3 Re 0.55093 0.62529 0.75000 1.00000
Re4 Re 0.05093 0.87471 0.25000 1.00000
C1 C 0.80424 0.96909 0.25000 1.00000
C2 C 0.68830 0.53479 0.63295 1.00000
C3 C 0.18830 0.96521 0.13295 1.00000
C4 C 0.42313 0.72128 0.86610 1.00000
C5 C 0.07687 0.22128 0.63390 1.00000
C6 C 0.81170 0.03479 0.86705 1.00000
C7 C 0.31170 0.46521 0.36705 1.00000
C8 C 0.42313 0.72128 0.63390 1.00000
C9 C 0.07687 0.22128 0.86610 1.00000
C10 C 0.31170 0.46521 0.13295 1.00000
C11 C 0.57687 0.27872 0.13390 1.00000
C12 C 0.68830 0.53479 0.86705 1.00000
C13 C 0.19576 0.03091 0.75000 1.00000
C14 C 0.57687 0.27872 0.36610 1.00000
C15 C 0.18830 0.96521 0.36705 1.00000
C16 C 0.92313 0.77872 0.36610 1.00000
C17 C 0.69576 0.46909 0.25000 1.00000
C18 C 0.30424 0.53091 0.75000 1.00000
C19 C 0.81170 0.03479 0.63295 1.00000
C20 C 0.92313 0.77872 0.13390 1.00000
Cl1 Cl 0.62922 0.24652 0.75000 1.00000
Cl2 Cl 0.87078 0.74652 0.75000 1.00000
Cl3 Cl 0.37078 0.75348 0.25000 1.00000
Cl4 Cl 0.12922 0.25348 0.25000 1.00000
O1 O 0.23746 0.51613 0.43625 1.00000
O2 O 0.73746 0.98387 0.56375 1.00000
O3 O 0.85096 0.72453 0.43323 1.00000
O4 O 0.84267 0.52707 0.25000 1.00000
O5 O 0.65733 0.02707 0.25000 1.00000
O6 O 0.23746 0.51613 0.06375 1.00000
O7 O 0.14904 0.27547 0.93323 1.00000
O8 O 0.64904 0.22453 0.06677 1.00000
O9 O 0.26254 0.01613 0.06375 1.00000
O10 O 0.34267 0.97293 0.75000 1.00000
O11 O 0.35096 0.77547 0.56677 1.00000
O12 O 0.15733 0.47293 0.75000 1.00000
O13 O 0.64904 0.22453 0.43323 1.00000
O14 O 0.26254 0.01613 0.43625 1.00000
O15 O 0.85096 0.72453 0.06677 1.00000
O16 O 0.73746 0.98387 0.93625 1.00000
O17 O 0.14904 0.27547 0.56677 1.00000
O18 O 0.35096 0.77547 0.93323 1.00000
O19 O 0.76254 0.48387 0.56375 1.00000
O20 O 0.76254 0.48387 0.93625 1.00000
