Li5SbS3Br2
Alexandria ALEXAlex-ID: agm019970516 · Space group: Pnnm (#58)
Basic Information
Formula
Li5SbS3Br2
Alex-ID
agm019970516
Elements
4
Sites
44
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
1,010.01
ų
Cell a
7.4489
Å
Cell b
10.2603
Å
Cell c
13.2153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li5SbS3Br2
Li
20.00 · 45.5%
Sb
4.00 · 9.1%
S
12.00 · 27.3%
Br
8.00 · 18.2%
Energy & Stability
Energy above hull
0.0019
eV/atom
Formation energy
-1.3520
eV/atom
Corrected total energy
-177.1651
eV
Raw total energy
-169.2035
eV
Electronic Structure
Indirect band gap
2.4989
eV
Direct band gap
2.5217
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D5_20_spg58
Decomposition
LiSbS2 LiBr Li2S
Computed at
2025-03-05 06:24:14
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: agm019970516).
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 agm019970516
data_agm019970516
_cell_length_a 7.44889
_cell_length_b 10.26027
_cell_length_c 13.21525
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1010.01032
_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 0.23995 0.56834 0.09773 1.00000
Li2 Li 0.26005 0.06834 0.40227 1.00000
Li3 Li 0.50000 0.82692 0.95607 1.00000
Li4 Li 0.73995 0.06834 0.40227 1.00000
Li5 Li 0.27136 0.80350 0.24060 1.00000
Li6 Li 0.76005 0.43166 0.90227 1.00000
Li7 Li 0.50000 0.17308 0.04393 1.00000
Li8 Li 0.72864 0.80350 0.24060 1.00000
Li9 Li 0.72864 0.19650 0.75940 1.00000
Li10 Li 0.26005 0.93166 0.59773 1.00000
Li11 Li 0.76005 0.56834 0.09773 1.00000
Li12 Li 0.22864 0.69650 0.74060 1.00000
Li13 Li 0.22864 0.30350 0.25940 1.00000
Li14 Li 0.27136 0.19650 0.75940 1.00000
Li15 Li 0.00000 0.67308 0.45607 1.00000
Li16 Li 0.23995 0.43166 0.90227 1.00000
Li17 Li 0.77136 0.30350 0.25940 1.00000
Li18 Li 0.77136 0.69650 0.74060 1.00000
Li19 Li 0.00000 0.32692 0.54393 1.00000
Li20 Li 0.73995 0.93166 0.59773 1.00000
Sb1 Sb 0.00000 0.80271 0.98399 1.00000
Sb2 Sb 0.50000 0.30271 0.51601 1.00000
Sb3 Sb 0.50000 0.69729 0.48399 1.00000
Sb4 Sb 0.00000 0.19729 0.01601 1.00000
S1 S 0.00000 0.28735 0.84212 1.00000
S2 S 0.75515 0.17066 0.57464 1.00000
S3 S 0.25515 0.67066 0.92536 1.00000
S4 S 0.74485 0.67066 0.92536 1.00000
S5 S 0.50000 0.21265 0.34212 1.00000
S6 S 0.75515 0.82934 0.42536 1.00000
S7 S 0.50000 0.78735 0.65788 1.00000
S8 S 0.74485 0.32934 0.07464 1.00000
S9 S 0.25515 0.32934 0.07464 1.00000
S10 S 0.24485 0.17066 0.57464 1.00000
S11 S 0.00000 0.71265 0.15788 1.00000
S12 S 0.24485 0.82934 0.42536 1.00000
Br1 Br 0.00000 0.90092 0.72355 1.00000
Br2 Br 0.00000 0.44306 0.36524 1.00000
Br3 Br 0.00000 0.55694 0.63476 1.00000
Br4 Br 0.50000 0.59908 0.22355 1.00000
Br5 Br 0.50000 0.40092 0.77645 1.00000
Br6 Br 0.50000 0.05694 0.86524 1.00000
Br7 Br 0.00000 0.09908 0.27645 1.00000
Br8 Br 0.50000 0.94306 0.13476 1.00000
