HgH10Br4N2O
Alexandria ALEXAlex-ID: agm006325797 · Space group: Pbam (#55)
Basic Information
Formula
HgH10Br4N2O
Alex-ID
agm006325797
Elements
5
Sites
72
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,162.89
ų
Cell a
9.7433
Å
Cell b
9.8791
Å
Cell c
12.0814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HgH10Br4N2O
Hg
4.00 · 5.6%
H
40.00 · 55.6%
Br
16.00 · 22.2%
N
8.00 · 11.1%
O
4.00 · 5.6%
Energy & Stability
Energy above hull
0.0061
eV/atom
Formation energy
-0.7658
eV/atom
Corrected total energy
-296.3915
eV
Raw total energy
-293.5824
eV
Electronic Structure
Indirect band gap
2.3748
eV
Direct band gap
2.3932
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1155
μB
Additional Information
Prototype ID
ABC2D4E10_15_spg55
Decomposition
HgBr2 H4BrN H2O
Computed at
2025-01-26 01:56:41
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: agm006325797).
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 agm006325797
data_agm006325797
_cell_length_a 9.74330
_cell_length_b 9.87911
_cell_length_c 12.08139
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1162.89460
_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
Hg1 Hg 0.70071 0.00000 0.00000 1.00000
Hg2 Hg 0.29929 0.00000 0.00000 1.00000
Hg3 Hg 0.29929 0.50000 0.50000 1.00000
Hg4 Hg 0.70071 0.50000 0.50000 1.00000
H1 H 0.50000 0.05522 0.69005 1.00000
H2 H 0.91453 0.04956 0.26644 1.00000
H3 H 0.08547 0.04956 0.26644 1.00000
H4 H 0.78836 0.07354 0.52212 1.00000
H5 H 0.21164 0.07354 0.52212 1.00000
H6 H 0.58816 0.04341 0.39744 1.00000
H7 H 0.41184 0.04341 0.39744 1.00000
H8 H 0.50000 0.11105 0.28687 1.00000
H9 H 0.00000 0.14923 0.35924 1.00000
H10 H 0.00000 0.18717 0.21961 1.00000
H11 H 0.00000 0.31283 0.71961 1.00000
H12 H 0.00000 0.35077 0.85924 1.00000
H13 H 0.50000 0.38895 0.78687 1.00000
H14 H 0.58816 0.45659 0.89744 1.00000
H15 H 0.41184 0.45659 0.89744 1.00000
H16 H 0.78836 0.42646 0.02212 1.00000
H17 H 0.21164 0.42646 0.02212 1.00000
H18 H 0.91453 0.45044 0.76644 1.00000
H19 H 0.08547 0.45044 0.76644 1.00000
H20 H 0.50000 0.44478 0.19005 1.00000
H21 H 0.50000 0.55522 0.80995 1.00000
H22 H 0.91453 0.54956 0.23356 1.00000
H23 H 0.08547 0.54956 0.23356 1.00000
H24 H 0.78836 0.57354 0.97788 1.00000
H25 H 0.21164 0.57354 0.97788 1.00000
H26 H 0.58816 0.54341 0.10256 1.00000
H27 H 0.41184 0.54341 0.10256 1.00000
H28 H 0.50000 0.61105 0.21313 1.00000
H29 H 0.00000 0.64923 0.14076 1.00000
H30 H 0.00000 0.68717 0.28039 1.00000
H31 H 0.00000 0.81283 0.78039 1.00000
H32 H 0.00000 0.85077 0.64076 1.00000
H33 H 0.50000 0.88895 0.71313 1.00000
H34 H 0.58816 0.95659 0.60256 1.00000
H35 H 0.41184 0.95659 0.60256 1.00000
H36 H 0.78836 0.92646 0.47788 1.00000
H37 H 0.21164 0.92646 0.47788 1.00000
H38 H 0.91453 0.95044 0.73356 1.00000
H39 H 0.08547 0.95044 0.73356 1.00000
H40 H 0.50000 0.94478 0.30995 1.00000
Br1 Br 0.75685 0.11425 0.81597 1.00000
Br2 Br 0.24315 0.11425 0.81597 1.00000
Br3 Br 0.50000 0.19148 0.08658 1.00000
Br4 Br 0.00000 0.19486 0.55327 1.00000
Br5 Br 0.00000 0.30514 0.05327 1.00000
Br6 Br 0.50000 0.30852 0.58658 1.00000
Br7 Br 0.75685 0.38575 0.31597 1.00000
Br8 Br 0.24315 0.38575 0.31597 1.00000
Br9 Br 0.75685 0.61425 0.68403 1.00000
Br10 Br 0.24315 0.61425 0.68403 1.00000
Br11 Br 0.50000 0.69148 0.41342 1.00000
Br12 Br 0.00000 0.69486 0.94673 1.00000
Br13 Br 0.00000 0.80514 0.44673 1.00000
Br14 Br 0.50000 0.80852 0.91342 1.00000
Br15 Br 0.75685 0.88575 0.18403 1.00000
Br16 Br 0.24315 0.88575 0.18403 1.00000
N1 N 0.50000 0.03794 0.34827 1.00000
N2 N 0.00000 0.11020 0.27900 1.00000
N3 N 0.00000 0.38980 0.77900 1.00000
N4 N 0.50000 0.46206 0.84827 1.00000
N5 N 0.50000 0.53794 0.15173 1.00000
N6 N 0.00000 0.61020 0.22100 1.00000
N7 N 0.00000 0.88980 0.72100 1.00000
N8 N 0.50000 0.96206 0.65173 1.00000
O1 O 0.72477 0.00000 0.50000 1.00000
O2 O 0.27523 0.00000 0.50000 1.00000
O3 O 0.27523 0.50000 0.00000 1.00000
O4 O 0.72477 0.50000 0.00000 1.00000
