CoMoH24BrN6O7
Alexandria ALEXAlex-ID: agm006344634 · Space group: Pnma (#62)
Basic Information
Formula
CoMoH24BrN6O7
Alex-ID
agm006344634
Elements
6
Sites
160
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,449.47
ų
Cell a
8.3846
Å
Cell b
8.9810
Å
Cell c
19.2486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CoMoH24BrN6O7
Co
4.00 · 2.5%
Mo
4.00 · 2.5%
H
96.00 · 60.0%
Br
4.00 · 2.5%
N
24.00 · 15.0%
O
28.00 · 17.5%
Energy & Stability
Energy above hull
0.0194
eV/atom
Formation energy
-0.9728
eV/atom
Corrected total energy
-874.8611
eV
Raw total energy
-833.5770
eV
Electronic Structure
Indirect band gap
3.0898
eV
Direct band gap
3.1516
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4183
μB
Additional Information
Prototype ID
ABCD6E7F24_0_spg62
Decomposition
CoN Co2H24(BrN3)3 MoN2 H2O H5NO
Computed at
2024-09-14 06:37:41.580385
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: agm006344634).
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 agm006344634
data_agm006344634
_cell_length_a 8.38459
_cell_length_b 8.98104
_cell_length_c 19.24864
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1449.46870
_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 0.32321 0.75000 0.32900 1.00000
Co2 Co 0.17679 0.75000 0.82900 1.00000
Co3 Co 0.67679 0.25000 0.67100 1.00000
Co4 Co 0.82321 0.25000 0.17100 1.00000
Mo1 Mo 0.12692 0.75000 0.09742 1.00000
Mo2 Mo 0.37308 0.75000 0.59742 1.00000
Mo3 Mo 0.87308 0.25000 0.90258 1.00000
Mo4 Mo 0.62692 0.25000 0.40258 1.00000
H1 H 0.36347 0.99866 0.38767 1.00000
H2 H 0.13653 0.50134 0.88767 1.00000
H3 H 0.63653 0.49866 0.61233 1.00000
H4 H 0.86347 0.00134 0.11233 1.00000
H5 H 0.63653 0.00134 0.61233 1.00000
H6 H 0.86347 0.49866 0.11233 1.00000
H7 H 0.36347 0.50134 0.38767 1.00000
H8 H 0.13653 0.99866 0.88767 1.00000
H9 H 0.36023 0.86565 0.44704 1.00000
H10 H 0.13977 0.63435 0.94704 1.00000
H11 H 0.63977 0.36565 0.55296 1.00000
H12 H 0.86023 0.13435 0.05296 1.00000
H13 H 0.63977 0.13435 0.55296 1.00000
H14 H 0.86023 0.36565 0.05296 1.00000
H15 H 0.36023 0.63435 0.44704 1.00000
H16 H 0.13977 0.86565 0.94704 1.00000
H17 H 0.18786 0.93118 0.41409 1.00000
H18 H 0.31214 0.56882 0.91409 1.00000
H19 H 0.81214 0.43118 0.58591 1.00000
H20 H 0.68786 0.06882 0.08591 1.00000
H21 H 0.81214 0.06882 0.58591 1.00000
H22 H 0.68786 0.43118 0.08591 1.00000
H23 H 0.18786 0.56882 0.41409 1.00000
H24 H 0.31214 0.93118 0.91409 1.00000
H25 H 0.05798 0.75000 0.26207 1.00000
H26 H 0.44202 0.75000 0.76207 1.00000
H27 H 0.94202 0.25000 0.73793 1.00000
H28 H 0.55798 0.25000 0.23793 1.00000
H29 H 0.03533 0.84113 0.33711 1.00000
H30 H 0.46467 0.65887 0.83711 1.00000
H31 H 0.96467 0.34113 0.66289 1.00000
H32 H 0.53533 0.15887 0.16289 1.00000
H33 H 0.96467 0.15887 0.66289 1.00000
H34 H 0.53533 0.34113 0.16289 1.00000
H35 H 0.03533 0.65887 0.33711 1.00000
H36 H 0.46467 0.84113 0.83711 1.00000
H37 H 0.61552 0.75000 0.29566 1.00000
H38 H 0.88448 0.75000 0.79566 1.00000
H39 H 0.38448 0.25000 0.70434 1.00000
H40 H 0.11552 0.25000 0.20434 1.00000
H41 H 0.59483 0.65578 0.36869 1.00000
H42 H 0.90517 0.84422 0.86869 1.00000
H43 H 0.40517 0.15578 0.63131 1.00000
H44 H 0.09483 0.34422 0.13131 1.00000
H45 H 0.40517 0.34422 0.63131 1.00000
H46 H 0.09483 0.15578 0.13131 1.00000
H47 H 0.59483 0.84422 0.36869 1.00000
H48 H 0.90517 0.65578 0.86869 1.00000
H49 H 0.45002 0.88369 0.22699 1.00000
H50 H 0.04998 0.61631 0.72699 1.00000
H51 H 0.54998 0.38369 0.77301 1.00000
H52 H 0.95002 0.11631 0.27301 1.00000
H53 H 0.54998 0.11631 0.77301 1.00000
H54 H 0.95002 0.38369 0.27301 1.00000
H55 H 0.45002 0.61631 0.22699 1.00000
H56 H 0.04998 0.88369 0.72699 1.00000
H57 H 0.36402 0.00915 0.27836 1.00000
H58 H 0.13598 0.49085 0.77836 1.00000
H59 H 0.63598 0.50915 0.72164 1.00000
H60 H 0.86402 0.99085 0.22164 1.00000
H61 H 0.63598 0.99085 0.72164 1.00000
H62 H 0.86402 0.50915 0.22164 1.00000
H63 H 0.36402 0.49085 0.27836 1.00000
H64 H 0.13598 0.00915 0.77836 1.00000
H65 H 0.25523 0.91405 0.22187 1.00000
H66 H 0.24477 0.58595 0.72187 1.00000
H67 H 0.74477 0.41405 0.77813 1.00000
H68 H 0.75523 0.08595 0.27813 1.00000
H69 H 0.74477 0.08595 0.77813 1.00000
H70 H 0.75523 0.41405 0.27813 1.00000
H71 H 0.25523 0.58595 0.22187 1.00000
H72 H 0.24477 0.91405 0.72187 1.00000
H73 H 0.81244 0.75000 0.00556 1.00000
H74 H 0.68756 0.75000 0.50556 1.00000
H75 H 0.18756 0.25000 0.99444 1.00000
H76 H 0.31244 0.25000 0.49444 1.00000
H77 H 0.65193 0.75000 0.04718 1.00000
H78 H 0.84807 0.75000 0.54718 1.00000
H79 H 0.34807 0.25000 0.95282 1.00000
H80 H 0.15193 0.25000 0.45282 1.00000
H81 H 0.92147 0.06134 0.41941 1.00000
H82 H 0.57853 0.43866 0.91941 1.00000
H83 H 0.07853 0.56134 0.58059 1.00000
H84 H 0.42147 0.93866 0.08059 1.00000
H85 H 0.07853 0.93866 0.58059 1.00000
H86 H 0.42147 0.56134 0.08059 1.00000
H87 H 0.92147 0.43866 0.41941 1.00000
H88 H 0.57853 0.06134 0.91941 1.00000
H89 H 0.90066 0.89593 0.44810 1.00000
H90 H 0.59934 0.60407 0.94810 1.00000
H91 H 0.09934 0.39593 0.55190 1.00000
H92 H 0.40066 0.10407 0.05190 1.00000
H93 H 0.09934 0.10407 0.55190 1.00000
H94 H 0.40066 0.39593 0.05190 1.00000
H95 H 0.90066 0.60407 0.44810 1.00000
H96 H 0.59934 0.89593 0.94810 1.00000
Br1 Br 0.69755 0.75000 0.17920 1.00000
Br2 Br 0.80245 0.75000 0.67920 1.00000
Br3 Br 0.30245 0.25000 0.82080 1.00000
Br4 Br 0.19755 0.25000 0.32080 1.00000
N1 N 0.30480 0.90325 0.40247 1.00000
N2 N 0.19520 0.59675 0.90247 1.00000
N3 N 0.69520 0.40325 0.59753 1.00000
N4 N 0.80480 0.09675 0.09753 1.00000
N5 N 0.69520 0.09675 0.59753 1.00000
N6 N 0.80480 0.40325 0.09753 1.00000
N7 N 0.30480 0.59675 0.40247 1.00000
N8 N 0.19520 0.90325 0.90247 1.00000
N9 N 0.08849 0.75000 0.31370 1.00000
N10 N 0.41151 0.75000 0.81370 1.00000
N11 N 0.91151 0.25000 0.68630 1.00000
N12 N 0.58849 0.25000 0.18630 1.00000
N13 N 0.55751 0.75000 0.34319 1.00000
N14 N 0.94249 0.75000 0.84319 1.00000
N15 N 0.44249 0.25000 0.65681 1.00000
N16 N 0.05751 0.25000 0.15681 1.00000
N17 N 0.34967 0.90569 0.25630 1.00000
N18 N 0.15033 0.59431 0.75630 1.00000
N19 N 0.65033 0.40569 0.74370 1.00000
N20 N 0.84967 0.09431 0.24370 1.00000
N21 N 0.65033 0.09431 0.74370 1.00000
N22 N 0.84967 0.40569 0.24370 1.00000
N23 N 0.34967 0.59431 0.25630 1.00000
N24 N 0.15033 0.90569 0.75630 1.00000
O1 O 0.08849 0.58704 0.14902 1.00000
O2 O 0.41151 0.91296 0.64902 1.00000
O3 O 0.91151 0.08704 0.85098 1.00000
O4 O 0.58849 0.41296 0.35098 1.00000
O5 O 0.91151 0.41296 0.85098 1.00000
O6 O 0.58849 0.08704 0.35098 1.00000
O7 O 0.08849 0.91296 0.14902 1.00000
O8 O 0.41151 0.58704 0.64902 1.00000
O9 O 0.01164 0.75000 0.01741 1.00000
O10 O 0.48836 0.75000 0.51741 1.00000
O11 O 0.98836 0.25000 0.98259 1.00000
O12 O 0.51164 0.25000 0.48259 1.00000
O13 O 0.33445 0.75000 0.07458 1.00000
O14 O 0.16555 0.75000 0.57458 1.00000
O15 O 0.66555 0.25000 0.92542 1.00000
O16 O 0.83445 0.25000 0.42542 1.00000
O17 O 0.69333 0.75000 0.99938 1.00000
O18 O 0.80667 0.75000 0.49938 1.00000
O19 O 0.30667 0.25000 0.00062 1.00000
O20 O 0.19333 0.25000 0.50062 1.00000
O21 O 0.96092 0.95794 0.41450 1.00000
O22 O 0.53908 0.54206 0.91450 1.00000
O23 O 0.03908 0.45794 0.58550 1.00000
O24 O 0.46092 0.04206 0.08550 1.00000
O25 O 0.03908 0.04206 0.58550 1.00000
O26 O 0.46092 0.45794 0.08550 1.00000
O27 O 0.96092 0.54206 0.41450 1.00000
O28 O 0.53908 0.95794 0.91450 1.00000
