MgH16(BrO4)2
Alexandria ALEXAlex-ID: agm006709797 · Space group: Cmce (#64)
Basic Information
Formula
MgH16(BrO4)2
Alex-ID
agm006709797
Elements
4
Sites
54
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
592.16
ų
Cell a
8.3020
Å
Cell b
8.3020
Å
Cell c
9.8264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.03
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgH16(BrO4)2
Mg
2.00 · 3.7%
H
32.00 · 59.3%
Br
4.00 · 7.4%
O
16.00 · 29.6%
Energy & Stability
Energy above hull
0.0133
eV/atom
Formation energy
-1.4046
eV/atom
Corrected total energy
-268.7340
eV
Raw total energy
-257.4974
eV
Electronic Structure
Indirect band gap
4.4784
eV
Direct band gap
4.5604
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3906
μB
Additional Information
Prototype ID
AB2C8D16_0_spg64
Decomposition
MgH16(BrO4)2
Computed at
2024-12-03 05:52:00
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: agm006709797).
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 agm006709797
data_agm006709797
_cell_length_a 8.30202
_cell_length_b 8.30202
_cell_length_c 9.82636
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.03297
_cell_volume 592.16177
_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 0.00000 0.00000 0.50000 1.00000
Mg2 Mg 0.50000 0.50000 0.00000 1.00000
H1 H 0.13903 0.86097 0.30623 1.00000
H2 H 0.36097 0.63903 0.80623 1.00000
H3 H 0.63903 0.36097 0.19377 1.00000
H4 H 0.86097 0.13903 0.69377 1.00000
H5 H 0.19176 0.80824 0.44943 1.00000
H6 H 0.30824 0.69176 0.94943 1.00000
H7 H 0.69176 0.30824 0.05057 1.00000
H8 H 0.80824 0.19176 0.55057 1.00000
H9 H 0.00381 0.81070 0.72912 1.00000
H10 H 0.49619 0.68930 0.22912 1.00000
H11 H 0.68930 0.49619 0.77088 1.00000
H12 H 0.81070 0.00381 0.27088 1.00000
H13 H 0.99619 0.18930 0.27088 1.00000
H14 H 0.50381 0.31070 0.77088 1.00000
H15 H 0.31070 0.50381 0.22912 1.00000
H16 H 0.18930 0.99619 0.72912 1.00000
H17 H 0.51457 0.06111 0.82227 1.00000
H18 H 0.98543 0.43889 0.32227 1.00000
H19 H 0.43889 0.98543 0.67773 1.00000
H20 H 0.06111 0.51457 0.17773 1.00000
H21 H 0.48543 0.93889 0.17773 1.00000
H22 H 0.01457 0.56111 0.67773 1.00000
H23 H 0.56111 0.01457 0.32227 1.00000
H24 H 0.93889 0.48543 0.82227 1.00000
H25 H 0.73452 0.63100 0.47150 1.00000
H26 H 0.76548 0.86900 0.97150 1.00000
H27 H 0.86900 0.76548 0.02850 1.00000
H28 H 0.63100 0.73452 0.52850 1.00000
H29 H 0.26548 0.36900 0.52850 1.00000
H30 H 0.23452 0.13100 0.02850 1.00000
H31 H 0.13100 0.23452 0.97150 1.00000
H32 H 0.36900 0.26548 0.47150 1.00000
Br1 Br 0.17304 0.82696 0.07526 1.00000
Br2 Br 0.32696 0.67304 0.57526 1.00000
Br3 Br 0.67304 0.32696 0.42474 1.00000
Br4 Br 0.82696 0.17304 0.92474 1.00000
O1 O 0.12963 0.87037 0.40573 1.00000
O2 O 0.37037 0.62963 0.90573 1.00000
O3 O 0.62963 0.37037 0.09427 1.00000
O4 O 0.87037 0.12963 0.59427 1.00000
O5 O 0.43465 0.06535 0.75000 1.00000
O6 O 0.06535 0.43465 0.25000 1.00000
O7 O 0.56535 0.93465 0.25000 1.00000
O8 O 0.93465 0.56535 0.75000 1.00000
O9 O 0.75238 0.75238 0.50000 1.00000
O10 O 0.74762 0.74762 0.00000 1.00000
O11 O 0.24762 0.24762 0.50000 1.00000
O12 O 0.25238 0.25238 0.00000 1.00000
O13 O 0.06164 0.93836 0.69477 1.00000
O14 O 0.43836 0.56164 0.19477 1.00000
O15 O 0.56164 0.43836 0.80523 1.00000
O16 O 0.93836 0.06164 0.30523 1.00000
