Co2ReH30(NCl)10
Alexandria ALEXAlex-ID: agm006285359 · Space group: C2/m (#12)
Basic Information
Formula
Co2ReH30(NCl)10
Alex-ID
agm006285359
Elements
5
Sites
53
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
615.66
ų
Cell a
7.0216
Å
Cell b
7.0216
Å
Cell c
13.4555
Å
α angle
81.88
°
β angle
98.12
°
γ angle
109.57
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Co2ReH30(NCl)10
Co
2.00 · 3.8%
Re
1.00 · 1.9%
H
30.00 · 56.6%
N
10.00 · 18.9%
Cl
10.00 · 18.9%
Energy & Stability
Energy above hull
0.0184
eV/atom
Formation energy
-0.8045
eV/atom
Corrected total energy
-258.5889
eV
Raw total energy
-258.5889
eV
Electronic Structure
Indirect band gap
1.0872
eV
Direct band gap
1.1262
eV
DOS at Fermi level
-0.0309
Total magnetisation
2.7182
μB
Additional Information
Prototype ID
AB2C10D10E30_0_spg12
Decomposition
CoH4NCl3 Co3ReN4 Re2N3 H4NCl N2
Computed at
2025-02-24 10:35:00
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: agm006285359).
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 agm006285359
data_agm006285359
_cell_length_a 7.02157
_cell_length_b 7.02157
_cell_length_c 13.45548
_cell_angle_alpha 81.87872
_cell_angle_beta 98.12128
_cell_angle_gamma 109.56809
_cell_volume 615.65770
_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 0.67450 0.32550 0.30488 1.00000
Co2 Co 0.32550 0.67450 0.69512 1.00000
Re1 Re 0.00000 0.00000 0.00000 1.00000
H1 H 0.33352 0.26151 0.37908 1.00000
H2 H 0.73849 0.66648 0.37908 1.00000
H3 H 0.66648 0.73849 0.62092 1.00000
H4 H 0.26151 0.33352 0.62092 1.00000
H5 H 0.50838 0.22192 0.46755 1.00000
H6 H 0.77808 0.49162 0.46755 1.00000
H7 H 0.49162 0.77808 0.53245 1.00000
H8 H 0.22192 0.50838 0.53245 1.00000
H9 H 0.38939 0.04813 0.38992 1.00000
H10 H 0.95187 0.61061 0.38992 1.00000
H11 H 0.61061 0.95187 0.61008 1.00000
H12 H 0.04813 0.38939 0.61008 1.00000
H13 H 0.48291 0.12653 0.15204 1.00000
H14 H 0.87347 0.51709 0.15204 1.00000
H15 H 0.51709 0.87347 0.84796 1.00000
H16 H 0.12653 0.48291 0.84796 1.00000
H17 H 0.46706 0.97093 0.25787 1.00000
H18 H 0.02907 0.53294 0.25787 1.00000
H19 H 0.53294 0.02907 0.74213 1.00000
H20 H 0.97093 0.46706 0.74213 1.00000
H21 H 0.67904 0.05469 0.20310 1.00000
H22 H 0.94531 0.32096 0.20310 1.00000
H23 H 0.32096 0.94531 0.79690 1.00000
H24 H 0.05469 0.67904 0.79690 1.00000
H25 H 0.44982 0.55018 0.26545 1.00000
H26 H 0.55018 0.44982 0.73455 1.00000
H27 H 0.40017 0.39867 0.17395 1.00000
H28 H 0.60133 0.59983 0.17395 1.00000
H29 H 0.59983 0.60133 0.82605 1.00000
H30 H 0.39867 0.40017 0.82605 1.00000
N1 N 0.45153 0.20276 0.39329 1.00000
N2 N 0.79724 0.54847 0.39329 1.00000
N3 N 0.54847 0.79724 0.60671 1.00000
N4 N 0.20276 0.45153 0.60671 1.00000
N5 N 0.56154 0.09746 0.21972 1.00000
N6 N 0.90254 0.43846 0.21972 1.00000
N7 N 0.43846 0.90254 0.78028 1.00000
N8 N 0.09746 0.56154 0.78028 1.00000
N9 N 0.51538 0.48462 0.22111 1.00000
N10 N 0.48462 0.51538 0.77889 1.00000
Cl1 Cl 0.99979 0.00021 0.82260 1.00000
Cl2 Cl 0.00021 0.99979 0.17740 1.00000
Cl3 Cl 0.70800 0.70800 0.00000 1.00000
Cl4 Cl 0.29200 0.29200 0.00000 1.00000
Cl5 Cl 0.20822 0.79178 0.03069 1.00000
Cl6 Cl 0.79178 0.20822 0.96931 1.00000
Cl7 Cl 0.85645 0.14355 0.40301 1.00000
Cl8 Cl 0.14355 0.85645 0.59699 1.00000
Cl9 Cl 0.31916 0.68084 0.37051 1.00000
Cl10 Cl 0.68084 0.31916 0.62949 1.00000
