ReC5BrO5
Alexandria ALEXAlex-ID: agm006235148 · Space group: Pnma (#62)
Basic Information
Formula
ReC5BrO5
Alex-ID
agm006235148
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,001.08
ų
Cell a
6.4564
Å
Cell b
12.3358
Å
Cell c
12.5693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ReC5BrO5
Re
4.00 · 8.3%
C
20.00 · 41.7%
Br
4.00 · 8.3%
O
20.00 · 41.7%
Energy & Stability
Energy above hull
0.1547
eV/atom
Formation energy
-1.0140
eV/atom
Corrected total energy
-388.7965
eV
Raw total energy
-374.7508
eV
Electronic Structure
Indirect band gap
2.4963
eV
Direct band gap
2.5602
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC5D5_7_spg62
Decomposition
Re2Br8O CO2 ReO3 C
Computed at
2024-06-24 13:46:47.044603
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: agm006235148).
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 agm006235148
data_agm006235148
_cell_length_a 6.45638
_cell_length_b 12.33578
_cell_length_c 12.56934
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1001.07947
_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 0.94948 0.75000 0.12436 1.00000
Re2 Re 0.44948 0.25000 0.37564 1.00000
Re3 Re 0.05052 0.25000 0.87564 1.00000
Re4 Re 0.55052 0.75000 0.62436 1.00000
C1 C 0.18940 0.13330 0.96162 1.00000
C2 C 0.81060 0.63330 0.03838 1.00000
C3 C 0.92786 0.13482 0.78112 1.00000
C4 C 0.57214 0.13482 0.28112 1.00000
C5 C 0.81178 0.25000 0.96870 1.00000
C6 C 0.42786 0.63482 0.71888 1.00000
C7 C 0.68940 0.86670 0.53838 1.00000
C8 C 0.68940 0.63330 0.53838 1.00000
C9 C 0.92786 0.36518 0.78112 1.00000
C10 C 0.18940 0.36670 0.96162 1.00000
C11 C 0.81060 0.86670 0.03838 1.00000
C12 C 0.07214 0.63482 0.21888 1.00000
C13 C 0.07214 0.86518 0.21888 1.00000
C14 C 0.31060 0.36670 0.46162 1.00000
C15 C 0.68822 0.25000 0.46870 1.00000
C16 C 0.42786 0.86518 0.71888 1.00000
C17 C 0.31060 0.13330 0.46162 1.00000
C18 C 0.57214 0.36518 0.28112 1.00000
C19 C 0.18822 0.75000 0.03130 1.00000
C20 C 0.31178 0.75000 0.53130 1.00000
Br1 Br 0.12144 0.25000 0.24848 1.00000
Br2 Br 0.37856 0.25000 0.74848 1.00000
Br3 Br 0.62144 0.75000 0.25152 1.00000
Br4 Br 0.87856 0.75000 0.75152 1.00000
O1 O 0.73317 0.93575 0.99096 1.00000
O2 O 0.73317 0.56425 0.99096 1.00000
O3 O 0.23317 0.43575 0.50904 1.00000
O4 O 0.86048 0.43145 0.72654 1.00000
O5 O 0.16939 0.75000 0.47435 1.00000
O6 O 0.33061 0.75000 0.97435 1.00000
O7 O 0.83061 0.25000 0.52565 1.00000
O8 O 0.76683 0.93575 0.49096 1.00000
O9 O 0.66939 0.25000 0.02565 1.00000
O10 O 0.36048 0.93145 0.77346 1.00000
O11 O 0.86048 0.06855 0.72654 1.00000
O12 O 0.13952 0.56855 0.27346 1.00000
O13 O 0.63952 0.43145 0.22654 1.00000
O14 O 0.26683 0.06425 0.00904 1.00000
O15 O 0.63952 0.06855 0.22654 1.00000
O16 O 0.23317 0.06425 0.50904 1.00000
O17 O 0.13952 0.93145 0.27346 1.00000
O18 O 0.36048 0.56855 0.77346 1.00000
O19 O 0.26683 0.43575 0.00904 1.00000
O20 O 0.76683 0.56425 0.49096 1.00000
