LiBS4(ClO3)4
Alexandria ALEXAlex-ID: agm005228239 · Space group: P2_1/c (#14)
Basic Information
Formula
LiBS4(ClO3)4
Alex-ID
agm005228239
Elements
5
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,699.57
ų
Cell a
8.6511
Å
Cell b
9.0607
Å
Cell c
21.6933
Å
α angle
88.18
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiBS4(ClO3)4
Li
4.00 · 4.5%
B
4.00 · 4.5%
S
16.00 · 18.2%
Cl
16.00 · 18.2%
O
48.00 · 54.5%
Energy & Stability
Energy above hull
0.0043
eV/atom
Formation energy
-1.8425
eV/atom
Corrected total energy
-520.5955
eV
Raw total energy
-476.2702
eV
Electronic Structure
Indirect band gap
4.6649
eV
Direct band gap
4.6928
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2563
μB
Additional Information
Prototype ID
ABC4D4E12_6_spg14
Decomposition
S(ClO)2 LiB(SO4)2
Computed at
2023-05-01 05:32:15.346754
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: agm005228239).
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 agm005228239
data_agm005228239
_cell_length_a 8.65110
_cell_length_b 9.06068
_cell_length_c 21.69329
_cell_angle_alpha 88.18351
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1699.57009
_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 0.25046 0.09180 0.44221 1.00000
Li2 Li 0.74954 0.90820 0.55779 1.00000
Li3 Li 0.75046 0.90820 0.05779 1.00000
Li4 Li 0.24954 0.09180 0.94221 1.00000
B1 B 0.74699 0.34231 0.08813 1.00000
B2 B 0.25301 0.65769 0.91187 1.00000
B3 B 0.75301 0.34231 0.58813 1.00000
B4 B 0.24699 0.65769 0.41187 1.00000
S1 S 0.98184 0.81509 0.43772 1.00000
S2 S 0.18246 0.40227 0.35342 1.00000
S3 S 0.89377 0.22321 0.98746 1.00000
S4 S 0.01816 0.18491 0.56228 1.00000
S5 S 0.31754 0.40227 0.85342 1.00000
S6 S 0.37267 0.86311 0.33056 1.00000
S7 S 0.39377 0.77679 0.51254 1.00000
S8 S 0.10623 0.77679 0.01254 1.00000
S9 S 0.60623 0.22321 0.48746 1.00000
S10 S 0.81754 0.59773 0.64658 1.00000
S11 S 0.12733 0.86311 0.83056 1.00000
S12 S 0.62733 0.13689 0.66944 1.00000
S13 S 0.87267 0.13689 0.16944 1.00000
S14 S 0.51816 0.81509 0.93772 1.00000
S15 S 0.68246 0.59773 0.14658 1.00000
S16 S 0.48184 0.18491 0.06228 1.00000
Cl1 Cl 0.66263 0.75900 0.86927 1.00000
Cl2 Cl 0.83737 0.75900 0.36927 1.00000
Cl3 Cl 0.20144 0.63807 0.07694 1.00000
Cl4 Cl 0.75385 0.04797 0.73953 1.00000
Cl5 Cl 0.24615 0.95203 0.26047 1.00000
Cl6 Cl 0.74615 0.04797 0.23953 1.00000
Cl7 Cl 0.70144 0.36193 0.42306 1.00000
Cl8 Cl 0.16966 0.42692 0.78097 1.00000
Cl9 Cl 0.25385 0.95203 0.76047 1.00000
Cl10 Cl 0.83034 0.57308 0.21903 1.00000
Cl11 Cl 0.16263 0.24100 0.63073 1.00000
Cl12 Cl 0.66966 0.57308 0.71903 1.00000
Cl13 Cl 0.29856 0.63807 0.57694 1.00000
Cl14 Cl 0.33737 0.24100 0.13073 1.00000
Cl15 Cl 0.33034 0.42692 0.28097 1.00000
Cl16 Cl 0.79856 0.36193 0.92306 1.00000
O1 O 0.40394 0.68293 0.94244 1.00000
O2 O 0.24287 0.73958 0.85210 1.00000
O3 O 0.19389 0.25086 0.37438 1.00000
O4 O 0.09606 0.68293 0.44244 1.00000
O5 O 0.55646 0.05037 0.08254 1.00000
O6 O 0.03580 0.46127 0.33443 1.00000
O7 O 0.29962 0.90757 0.50997 1.00000
O8 O 0.79962 0.09243 0.99003 1.00000
O9 O 0.20038 0.90757 0.00997 1.00000
O10 O 0.60647 0.80914 0.99358 1.00000
O11 O 0.94476 0.78743 0.02605 1.00000
O12 O 0.74287 0.26042 0.64790 1.00000
O13 O 0.69389 0.74914 0.12562 1.00000
O14 O 0.49048 0.19927 0.69495 1.00000
O15 O 0.99048 0.80073 0.80505 1.00000
O16 O 0.76149 0.50339 0.09696 1.00000
O17 O 0.30611 0.25086 0.87438 1.00000
O18 O 0.26149 0.49661 0.40304 1.00000
O19 O 0.05646 0.94963 0.41746 1.00000
O20 O 0.70038 0.09243 0.49003 1.00000
O21 O 0.50952 0.80073 0.30505 1.00000
O22 O 0.53580 0.53873 0.16557 1.00000
O23 O 0.80611 0.74914 0.62562 1.00000
O24 O 0.55524 0.78743 0.52605 1.00000
O25 O 0.10647 0.19086 0.50642 1.00000
O26 O 0.46420 0.46127 0.83443 1.00000
O27 O 0.73851 0.50339 0.59696 1.00000
O28 O 0.94354 0.05037 0.58254 1.00000
O29 O 0.25713 0.73958 0.35210 1.00000
O30 O 0.38812 0.97332 0.37671 1.00000
O31 O 0.96420 0.53873 0.66557 1.00000
O32 O 0.61911 0.31099 0.54749 1.00000
O33 O 0.88812 0.02668 0.12329 1.00000
O34 O 0.90394 0.31707 0.55756 1.00000
O35 O 0.39353 0.19086 0.00642 1.00000
O36 O 0.61188 0.02668 0.62329 1.00000
O37 O 0.88089 0.31099 0.04749 1.00000
O38 O 0.23851 0.49661 0.90304 1.00000
O39 O 0.38089 0.68901 0.45251 1.00000
O40 O 0.75713 0.26042 0.14790 1.00000
O41 O 0.11188 0.97332 0.87671 1.00000
O42 O 0.44476 0.21257 0.47395 1.00000
O43 O 0.00952 0.19927 0.19495 1.00000
O44 O 0.44354 0.94963 0.91746 1.00000
O45 O 0.89353 0.80914 0.49358 1.00000
O46 O 0.59606 0.31707 0.05756 1.00000
O47 O 0.11911 0.68901 0.95251 1.00000
O48 O 0.05524 0.21257 0.97395 1.00000
