MgH12(BrO6)2
Alexandria ALEXAlex-ID: agm006396153 · Space group: P2_1/c (#14)
Basic Information
Formula
MgH12(BrO6)2
Alex-ID
agm006396153
Elements
4
Sites
54
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
633.33
ų
Cell a
6.6984
Å
Cell b
6.6512
Å
Cell c
14.5092
Å
α angle
78.45
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgH12(BrO6)2
Mg
2.00 · 3.7%
H
24.00 · 44.4%
Br
4.00 · 7.4%
O
24.00 · 44.4%
Energy & Stability
Energy above hull
0.0081
eV/atom
Formation energy
-1.2415
eV/atom
Corrected total energy
-273.6699
eV
Raw total energy
-256.8149
eV
Electronic Structure
Indirect band gap
4.5688
eV
Direct band gap
4.6078
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C12D12_3_spg14
Decomposition
MgH12(BrO6)2
Computed at
2024-10-15 22:47:36.530952
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: agm006396153).
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 agm006396153
data_agm006396153
_cell_length_a 6.69841
_cell_length_b 6.65123
_cell_length_c 14.50924
_cell_angle_alpha 78.44837
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 633.33163
_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
Mg1 Mg 0.50000 0.00000 0.00000 1.00000
Mg2 Mg 0.00000 0.00000 0.50000 1.00000
H1 H 0.48673 0.58429 0.08051 1.00000
H2 H 0.98673 0.41571 0.41949 1.00000
H3 H 0.51327 0.41571 0.91949 1.00000
H4 H 0.01327 0.58429 0.58051 1.00000
H5 H 0.71803 0.65369 0.07382 1.00000
H6 H 0.21803 0.34631 0.42618 1.00000
H7 H 0.28197 0.34631 0.92618 1.00000
H8 H 0.78197 0.65369 0.57382 1.00000
H9 H 0.13161 0.82114 0.01597 1.00000
H10 H 0.63161 0.17886 0.48403 1.00000
H11 H 0.86839 0.17886 0.98403 1.00000
H12 H 0.36839 0.82114 0.51597 1.00000
H13 H 0.65895 0.84541 0.85606 1.00000
H14 H 0.15895 0.15459 0.64394 1.00000
H15 H 0.34105 0.15459 0.14394 1.00000
H16 H 0.84105 0.84541 0.35606 1.00000
H17 H 0.59595 0.07540 0.80987 1.00000
H18 H 0.09595 0.92460 0.69013 1.00000
H19 H 0.40405 0.92460 0.19013 1.00000
H20 H 0.90405 0.07540 0.30987 1.00000
H21 H 0.18239 0.84607 0.90882 1.00000
H22 H 0.68239 0.15393 0.59118 1.00000
H23 H 0.81761 0.15393 0.09118 1.00000
H24 H 0.31761 0.84607 0.40882 1.00000
Br1 Br 0.56311 0.53083 0.30829 1.00000
Br2 Br 0.06311 0.46917 0.19171 1.00000
Br3 Br 0.43689 0.46917 0.69171 1.00000
Br4 Br 0.93689 0.53083 0.80829 1.00000
O1 O 0.41793 0.74079 0.30129 1.00000
O2 O 0.91793 0.25921 0.19871 1.00000
O3 O 0.58207 0.25921 0.69871 1.00000
O4 O 0.08207 0.74079 0.80129 1.00000
O5 O 0.47542 0.36226 0.40144 1.00000
O6 O 0.97542 0.63774 0.09856 1.00000
O7 O 0.52458 0.63774 0.59856 1.00000
O8 O 0.02458 0.36226 0.90144 1.00000
O9 O 0.79516 0.59623 0.33907 1.00000
O10 O 0.29516 0.40377 0.16093 1.00000
O11 O 0.20484 0.40377 0.66093 1.00000
O12 O 0.70484 0.59623 0.83907 1.00000
O13 O 0.57948 0.69639 0.05614 1.00000
O14 O 0.07948 0.30361 0.44386 1.00000
O15 O 0.42052 0.30361 0.94386 1.00000
O16 O 0.92052 0.69639 0.55614 1.00000
O17 O 0.61494 0.97799 0.87001 1.00000
O18 O 0.11494 0.02201 0.62999 1.00000
O19 O 0.38506 0.02201 0.12999 1.00000
O20 O 0.88506 0.97799 0.37001 1.00000
O21 O 0.21928 0.89510 0.96600 1.00000
O22 O 0.71928 0.10490 0.53400 1.00000
O23 O 0.78072 0.10490 0.03400 1.00000
O24 O 0.28072 0.89510 0.46600 1.00000
