Co2ReH30(BrN)10
Alexandria ALEXAlex-ID: agm006285372 · Space group: C2/m (#12)
Basic Information
Formula
Co2ReH30(BrN)10
Alex-ID
agm006285372
Elements
5
Sites
53
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
695.19
ų
Cell a
7.3480
Å
Cell b
7.3480
Å
Cell c
13.9060
Å
α angle
81.02
°
β angle
98.98
°
γ angle
109.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Co2ReH30(BrN)10
Co
2.00 · 3.8%
Re
1.00 · 1.9%
H
30.00 · 56.6%
Br
10.00 · 18.9%
N
10.00 · 18.9%
Energy & Stability
Energy above hull
0.0217
eV/atom
Formation energy
-0.6087
eV/atom
Corrected total energy
-252.4007
eV
Raw total energy
-252.4007
eV
Electronic Structure
Indirect band gap
1.0002
eV
Direct band gap
1.0219
eV
DOS at Fermi level
-0.0384
Total magnetisation
3.0000
μB
Additional Information
Prototype ID
AB2C10D10E30_0_spg12
Decomposition
Co3ReN4 Re2N3 CoH4Br3N H4BrN N2
Computed at
2024-12-28 00:08:36
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: agm006285372).
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 agm006285372
data_agm006285372
_cell_length_a 7.34804
_cell_length_b 7.34804
_cell_length_c 13.90600
_cell_angle_alpha 81.01813
_cell_angle_beta 98.98187
_cell_angle_gamma 109.38370
_cell_volume 695.19398
_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
Co1 Co 0.67460 0.32540 0.30431 1.00000
Co2 Co 0.32540 0.67460 0.69569 1.00000
Re1 Re 0.00000 0.00000 0.00000 1.00000
H1 H 0.35086 0.26826 0.37433 1.00000
H2 H 0.73174 0.64914 0.37433 1.00000
H3 H 0.64914 0.73174 0.62567 1.00000
H4 H 0.26826 0.35086 0.62567 1.00000
H5 H 0.51525 0.22434 0.46177 1.00000
H6 H 0.77566 0.48475 0.46177 1.00000
H7 H 0.48475 0.77566 0.53823 1.00000
H8 H 0.22434 0.51525 0.53823 1.00000
H9 H 0.40000 0.06119 0.38577 1.00000
H10 H 0.93881 0.60000 0.38577 1.00000
H11 H 0.60000 0.93881 0.61423 1.00000
H12 H 0.06119 0.40000 0.61423 1.00000
H13 H 0.48785 0.13848 0.15657 1.00000
H14 H 0.86152 0.51215 0.15657 1.00000
H15 H 0.51215 0.86152 0.84343 1.00000
H16 H 0.13848 0.48785 0.84343 1.00000
H17 H 0.47712 0.98601 0.25843 1.00000
H18 H 0.01399 0.52288 0.25843 1.00000
H19 H 0.52288 0.01399 0.74157 1.00000
H20 H 0.98601 0.47712 0.74157 1.00000
H21 H 0.67699 0.06794 0.20447 1.00000
H22 H 0.93206 0.32301 0.20447 1.00000
H23 H 0.32301 0.93206 0.79553 1.00000
H24 H 0.06794 0.67699 0.79553 1.00000
H25 H 0.45763 0.54237 0.26360 1.00000
H26 H 0.54237 0.45763 0.73640 1.00000
H27 H 0.40980 0.39827 0.17568 1.00000
H28 H 0.60173 0.59020 0.17568 1.00000
H29 H 0.59020 0.60173 0.82432 1.00000
H30 H 0.39827 0.40980 0.82432 1.00000
Br1 Br 0.00383 0.99617 0.81703 1.00000
Br2 Br 0.99617 0.00383 0.18297 1.00000
Br3 Br 0.70275 0.70275 0.00000 1.00000
Br4 Br 0.29725 0.29725 0.00000 1.00000
Br5 Br 0.21383 0.78617 0.03902 1.00000
Br6 Br 0.78617 0.21383 0.96098 1.00000
Br7 Br 0.86071 0.13929 0.40883 1.00000
Br8 Br 0.13929 0.86071 0.59117 1.00000
Br9 Br 0.32285 0.67715 0.37045 1.00000
Br10 Br 0.67715 0.32285 0.62955 1.00000
N1 N 0.46166 0.20838 0.38928 1.00000
N2 N 0.79162 0.53834 0.38928 1.00000
N3 N 0.53834 0.79162 0.61072 1.00000
N4 N 0.20838 0.46166 0.61072 1.00000
N5 N 0.56586 0.10869 0.22191 1.00000
N6 N 0.89131 0.43414 0.22191 1.00000
N7 N 0.43414 0.89131 0.77809 1.00000
N8 N 0.10869 0.56586 0.77809 1.00000
N9 N 0.52048 0.47952 0.22164 1.00000
N10 N 0.47952 0.52048 0.77836 1.00000
