LiBS4(BrO3)4
Alexandria ALEXAlex-ID: agm010700838 · Space group: P2_1/c (#14)
Basic Information
Formula
LiBS4(BrO3)4
Alex-ID
agm010700838
Elements
5
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,816.89
ų
Cell a
9.1408
Å
Cell b
8.6979
Å
Cell c
22.8718
Å
α angle
90.00
°
β angle
92.36
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiBS4(BrO3)4
Li
4.00 · 4.5%
B
4.00 · 4.5%
S
16.00 · 18.2%
Br
16.00 · 18.2%
O
48.00 · 54.5%
Energy & Stability
Energy above hull
0.0361
eV/atom
Formation energy
-1.6587
eV/atom
Corrected total energy
-511.1310
eV
Raw total energy
-466.8057
eV
Electronic Structure
Indirect band gap
3.5717
eV
Direct band gap
3.5903
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D4E12_6_spg14
Decomposition
LiB(SO4)2 SO2 Br
Computed at
2024-12-16 20:52:33.335170
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: agm010700838).
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 agm010700838
data_agm010700838
_cell_length_a 9.14078
_cell_length_b 8.69786
_cell_length_c 22.87178
_cell_angle_alpha 90.00000
_cell_angle_beta 92.35839
_cell_angle_gamma 90.00000
_cell_volume 1816.88707
_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 0.09865 0.74896 0.05484 1.00000
Li2 Li 0.90135 0.25104 0.94516 1.00000
Li3 Li 0.90135 0.24896 0.44516 1.00000
Li4 Li 0.09865 0.75104 0.55484 1.00000
B1 B 0.33386 0.25282 0.41414 1.00000
B2 B 0.66614 0.74718 0.58586 1.00000
B3 B 0.33386 0.24718 0.91414 1.00000
B4 B 0.66614 0.75282 0.08586 1.00000
S1 S 0.81962 0.01837 0.06006 1.00000
S2 S 0.41086 0.81256 0.14068 1.00000
S3 S 0.22035 0.10793 0.51085 1.00000
S4 S 0.18038 0.98163 0.93994 1.00000
S5 S 0.41086 0.68744 0.64068 1.00000
S6 S 0.87999 0.64110 0.16386 1.00000
S7 S 0.77965 0.60793 0.98915 1.00000
S8 S 0.77965 0.89207 0.48915 1.00000
S9 S 0.22035 0.39207 0.01085 1.00000
S10 S 0.58914 0.18744 0.85932 1.00000
S11 S 0.87999 0.85890 0.66386 1.00000
S12 S 0.12001 0.35890 0.83614 1.00000
S13 S 0.12001 0.14110 0.33614 1.00000
S14 S 0.81962 0.48163 0.56006 1.00000
S15 S 0.58914 0.31256 0.35932 1.00000
S16 S 0.18038 0.51837 0.43994 1.00000
Br1 Br 0.76864 0.32317 0.63212 1.00000
Br2 Br 0.76864 0.17683 0.13212 1.00000
Br3 Br 0.62528 0.78690 0.42368 1.00000
Br4 Br 0.01869 0.20161 0.77048 1.00000
Br5 Br 0.98131 0.79839 0.22952 1.00000
Br6 Br 0.01869 0.29839 0.27048 1.00000
Br7 Br 0.37472 0.28690 0.07632 1.00000
Br8 Br 0.43107 0.85321 0.71492 1.00000
Br9 Br 0.98131 0.70161 0.72952 1.00000
Br10 Br 0.56893 0.14679 0.28508 1.00000
Br11 Br 0.23136 0.82317 0.86788 1.00000
Br12 Br 0.56893 0.35321 0.78508 1.00000
Br13 Br 0.62528 0.71310 0.92368 1.00000
Br14 Br 0.23136 0.67683 0.36788 1.00000
Br15 Br 0.43107 0.64679 0.21492 1.00000
Br16 Br 0.37472 0.21310 0.57632 1.00000
O1 O 0.68873 0.59615 0.55699 1.00000
O2 O 0.74652 0.75756 0.64296 1.00000
O3 O 0.26196 0.80465 0.11824 1.00000
O4 O 0.68873 0.90385 0.05699 1.00000
O5 O 0.04490 0.44401 0.42256 1.00000
O6 O 0.47054 0.95638 0.16117 1.00000
O7 O 0.91076 0.70006 0.99064 1.00000
O8 O 0.08924 0.20006 0.50936 1.00000
O9 O 0.91076 0.79994 0.49064 1.00000
O10 O 0.80795 0.39371 0.50697 1.00000
O11 O 0.78840 0.05324 0.47633 1.00000
O12 O 0.25348 0.25756 0.85704 1.00000
O13 O 0.73804 0.30465 0.38176 1.00000
O14 O 0.17096 0.49235 0.80601 1.00000
O15 O 0.82904 0.99235 0.69399 1.00000
O16 O 0.49340 0.23669 0.40628 1.00000
O17 O 0.26196 0.69535 0.61824 1.00000
O18 O 0.50660 0.73669 0.09372 1.00000
O19 O 0.95510 0.94401 0.07744 1.00000
O20 O 0.08924 0.29994 0.00936 1.00000
O21 O 0.82904 0.50765 0.19399 1.00000
O22 O 0.52946 0.45638 0.33883 1.00000
O23 O 0.73804 0.19535 0.88176 1.00000
O24 O 0.78840 0.44676 0.97633 1.00000
O25 O 0.19205 0.89371 0.99303 1.00000
O26 O 0.47054 0.54362 0.66117 1.00000
O27 O 0.49340 0.26331 0.90628 1.00000
O28 O 0.04490 0.05599 0.92256 1.00000
O29 O 0.74652 0.74244 0.14296 1.00000
O30 O 0.98049 0.61975 0.11743 1.00000
O31 O 0.52946 0.04362 0.83883 1.00000
O32 O 0.30139 0.37969 0.95255 1.00000
O33 O 0.01951 0.11975 0.38257 1.00000
O34 O 0.31127 0.09615 0.94301 1.00000
O35 O 0.19205 0.60629 0.49303 1.00000
O36 O 0.01951 0.38025 0.88257 1.00000
O37 O 0.30139 0.12031 0.45255 1.00000
O38 O 0.50660 0.76331 0.59372 1.00000
O39 O 0.69861 0.62031 0.04745 1.00000
O40 O 0.25348 0.24244 0.35704 1.00000
O41 O 0.98049 0.88025 0.61743 1.00000
O42 O 0.21160 0.55324 0.02367 1.00000
O43 O 0.17096 0.00765 0.30601 1.00000
O44 O 0.95510 0.55599 0.57744 1.00000
O45 O 0.80795 0.10629 0.00697 1.00000
O46 O 0.31127 0.40385 0.44301 1.00000
O47 O 0.69861 0.87969 0.54745 1.00000
O48 O 0.21160 0.94676 0.52367 1.00000
