Li3MnH24(BrO2)6
Alexandria ALEXAlex-ID: agm006309747 · Space group: R-3c (#167)
Basic Information
Formula
Li3MnH24(BrO2)6
Alex-ID
agm006309747
Elements
5
Sites
92
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,085.59
ų
Cell a
13.1386
Å
Cell b
13.1386
Å
Cell c
13.1386
Å
α angle
46.39
°
β angle
46.39
°
γ angle
46.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3MnH24(BrO2)6
Li
6.00 · 6.5%
Mn
2.00 · 2.2%
H
48.00 · 52.2%
Br
12.00 · 13.0%
O
24.00 · 26.1%
Energy & Stability
Energy above hull
0.0269
eV/atom
Formation energy
-1.3236
eV/atom
Corrected total energy
-446.1723
eV
Raw total energy
-425.9556
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8997
Total magnetisation
7.9996
μB
Additional Information
Prototype ID
AB3C6D12E24_0_spg167
Decomposition
MnH2Br2O LiH2BrO H2O Br
Computed at
2024-11-03 21:45:55.853079
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: agm006309747).
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 agm006309747
data_agm006309747
_cell_length_a 13.13861
_cell_length_b 13.13861
_cell_length_c 13.13861
_cell_angle_alpha 46.39374
_cell_angle_beta 46.39374
_cell_angle_gamma 46.39374
_cell_volume 1085.59009
_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
Li1 Li 0.16494 0.16494 0.16494 1.00000
Li2 Li 0.66494 0.66494 0.66494 1.00000
Li3 Li 0.83506 0.83506 0.83506 1.00000
Li4 Li 0.33506 0.33506 0.33506 1.00000
Li5 Li 0.25000 0.25000 0.25000 1.00000
Li6 Li 0.75000 0.75000 0.75000 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
H1 H 0.29113 0.85933 0.22656 1.00000
H2 H 0.22656 0.29113 0.85933 1.00000
H3 H 0.85933 0.22656 0.29113 1.00000
H4 H 0.72656 0.35933 0.79113 1.00000
H5 H 0.79113 0.72656 0.35933 1.00000
H6 H 0.35933 0.79113 0.72656 1.00000
H7 H 0.70887 0.14067 0.77344 1.00000
H8 H 0.77344 0.70887 0.14067 1.00000
H9 H 0.14067 0.77344 0.70887 1.00000
H10 H 0.27344 0.64067 0.20887 1.00000
H11 H 0.20887 0.27344 0.64067 1.00000
H12 H 0.64067 0.20887 0.27344 1.00000
H13 H 0.26495 0.95864 0.07769 1.00000
H14 H 0.07769 0.26495 0.95864 1.00000
H15 H 0.95864 0.07769 0.26495 1.00000
H16 H 0.57769 0.45864 0.76495 1.00000
H17 H 0.76495 0.57769 0.45864 1.00000
H18 H 0.45864 0.76495 0.57769 1.00000
H19 H 0.73505 0.04136 0.92231 1.00000
H20 H 0.92231 0.73505 0.04136 1.00000
H21 H 0.04136 0.92231 0.73505 1.00000
H22 H 0.42231 0.54136 0.23505 1.00000
H23 H 0.23505 0.42231 0.54136 1.00000
H24 H 0.54136 0.23505 0.42231 1.00000
H25 H 0.18710 0.41813 0.01299 1.00000
H26 H 0.01299 0.18710 0.41813 1.00000
H27 H 0.41813 0.01299 0.18710 1.00000
H28 H 0.51299 0.91813 0.68710 1.00000
H29 H 0.68710 0.51299 0.91813 1.00000
H30 H 0.91813 0.68710 0.51299 1.00000
H31 H 0.81290 0.58187 0.98701 1.00000
H32 H 0.98701 0.81290 0.58187 1.00000
H33 H 0.58187 0.98701 0.81290 1.00000
H34 H 0.48701 0.08187 0.31290 1.00000
H35 H 0.31290 0.48701 0.08187 1.00000
H36 H 0.08187 0.31290 0.48701 1.00000
H37 H 0.01684 0.48199 0.11922 1.00000
H38 H 0.11922 0.01684 0.48199 1.00000
H39 H 0.48199 0.11922 0.01684 1.00000
H40 H 0.61922 0.98199 0.51684 1.00000
H41 H 0.51684 0.61922 0.98199 1.00000
H42 H 0.98199 0.51684 0.61922 1.00000
H43 H 0.98316 0.51801 0.88078 1.00000
H44 H 0.88078 0.98316 0.51801 1.00000
H45 H 0.51801 0.88078 0.98316 1.00000
H46 H 0.38078 0.01801 0.48316 1.00000
H47 H 0.48316 0.38078 0.01801 1.00000
H48 H 0.01801 0.48316 0.38078 1.00000
Br1 Br 0.34826 0.52923 0.75519 1.00000
Br2 Br 0.75519 0.34826 0.52923 1.00000
Br3 Br 0.52923 0.75519 0.34826 1.00000
Br4 Br 0.25519 0.02923 0.84826 1.00000
Br5 Br 0.84826 0.25519 0.02923 1.00000
Br6 Br 0.02923 0.84826 0.25519 1.00000
Br7 Br 0.65174 0.47077 0.24481 1.00000
Br8 Br 0.24481 0.65174 0.47077 1.00000
Br9 Br 0.47077 0.24481 0.65174 1.00000
Br10 Br 0.74481 0.97077 0.15174 1.00000
Br11 Br 0.15174 0.74481 0.97077 1.00000
Br12 Br 0.97077 0.15174 0.74481 1.00000
O1 O 0.30574 0.94835 0.12633 1.00000
O2 O 0.12633 0.30574 0.94835 1.00000
O3 O 0.94835 0.12633 0.30574 1.00000
O4 O 0.62633 0.44835 0.80574 1.00000
O5 O 0.80574 0.62633 0.44835 1.00000
O6 O 0.44835 0.80574 0.62633 1.00000
O7 O 0.69426 0.05165 0.87367 1.00000
O8 O 0.87367 0.69426 0.05165 1.00000
O9 O 0.05165 0.87367 0.69426 1.00000
O10 O 0.37367 0.55165 0.19426 1.00000
O11 O 0.19426 0.37367 0.55165 1.00000
O12 O 0.55165 0.19426 0.37367 1.00000
O13 O 0.11378 0.38834 0.12139 1.00000
O14 O 0.12139 0.11378 0.38834 1.00000
O15 O 0.38834 0.12139 0.11378 1.00000
O16 O 0.62139 0.88834 0.61378 1.00000
O17 O 0.61378 0.62139 0.88834 1.00000
O18 O 0.88834 0.61378 0.62139 1.00000
O19 O 0.88622 0.61166 0.87861 1.00000
O20 O 0.87861 0.88622 0.61166 1.00000
O21 O 0.61166 0.87861 0.88622 1.00000
O22 O 0.37861 0.11166 0.38622 1.00000
O23 O 0.38622 0.37861 0.11166 1.00000
O24 O 0.11166 0.38622 0.37861 1.00000
