Li5SbS4
Alexandria ALEXAlex-ID: agm005282037 · Space group: Pbca (#61)
Basic Information
Formula
Li5SbS4
Alex-ID
agm005282037
Elements
3
Sites
80
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,631.15
ų
Cell a
6.0922
Å
Cell b
15.0621
Å
Cell c
17.7760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li5SbS4
Li
40.00 · 50.0%
Sb
8.00 · 10.0%
S
32.00 · 40.0%
Energy & Stability
Energy above hull
0.0857
eV/atom
Formation energy
-1.2512
eV/atom
Corrected total energy
-341.7085
eV
Raw total energy
-320.4778
eV
Electronic Structure
Indirect band gap
1.7110
eV
Direct band gap
1.7110
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C5_0_spg61
Decomposition
LiSbS2 Li2S
Computed at
2024-10-06 02:34:14
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: agm005282037).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005282037
data_agm005282037
_cell_length_a 6.09220
_cell_length_b 15.06205
_cell_length_c 17.77605
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1631.14921
_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 0.89141 0.91758 0.39324 1.00000
Li2 Li 0.60859 0.91758 0.89324 1.00000
Li3 Li 0.33824 0.86944 0.71090 1.00000
Li4 Li 0.16176 0.86944 0.21090 1.00000
Li5 Li 0.34101 0.83438 0.46389 1.00000
Li6 Li 0.15899 0.83438 0.96389 1.00000
Li7 Li 0.51846 0.77116 0.29980 1.00000
Li8 Li 0.98154 0.77116 0.79980 1.00000
Li9 Li 0.46085 0.77890 0.09284 1.00000
Li10 Li 0.03915 0.77890 0.59284 1.00000
Li11 Li 0.96085 0.72110 0.09284 1.00000
Li12 Li 0.53915 0.72110 0.59284 1.00000
Li13 Li 0.01846 0.72884 0.29980 1.00000
Li14 Li 0.48154 0.72884 0.79980 1.00000
Li15 Li 0.84101 0.66562 0.46389 1.00000
Li16 Li 0.65899 0.66562 0.96389 1.00000
Li17 Li 0.66176 0.63056 0.21090 1.00000
Li18 Li 0.83824 0.63056 0.71090 1.00000
Li19 Li 0.10859 0.58242 0.89324 1.00000
Li20 Li 0.39141 0.58242 0.39324 1.00000
Li21 Li 0.89141 0.41758 0.10676 1.00000
Li22 Li 0.60859 0.41758 0.60676 1.00000
Li23 Li 0.16176 0.36944 0.28910 1.00000
Li24 Li 0.33824 0.36944 0.78910 1.00000
Li25 Li 0.34101 0.33438 0.03611 1.00000
Li26 Li 0.15899 0.33438 0.53611 1.00000
Li27 Li 0.51846 0.27116 0.20020 1.00000
Li28 Li 0.98154 0.27116 0.70020 1.00000
Li29 Li 0.46085 0.27890 0.40716 1.00000
Li30 Li 0.03915 0.27890 0.90716 1.00000
Li31 Li 0.96085 0.22110 0.40716 1.00000
Li32 Li 0.53915 0.22110 0.90716 1.00000
Li33 Li 0.48154 0.22884 0.70020 1.00000
Li34 Li 0.01846 0.22884 0.20020 1.00000
Li35 Li 0.84101 0.16562 0.03611 1.00000
Li36 Li 0.65899 0.16562 0.53611 1.00000
Li37 Li 0.66176 0.13056 0.28910 1.00000
Li38 Li 0.83824 0.13056 0.78910 1.00000
Li39 Li 0.10859 0.08242 0.60676 1.00000
Li40 Li 0.39141 0.08242 0.10676 1.00000
Sb1 Sb 0.82183 0.93554 0.09035 1.00000
Sb2 Sb 0.67817 0.93554 0.59035 1.00000
Sb3 Sb 0.32183 0.56446 0.09035 1.00000
Sb4 Sb 0.17817 0.56446 0.59035 1.00000
Sb5 Sb 0.67817 0.43554 0.90965 1.00000
Sb6 Sb 0.82183 0.43554 0.40965 1.00000
Sb7 Sb 0.32183 0.06446 0.40965 1.00000
Sb8 Sb 0.17817 0.06446 0.90965 1.00000
S1 S 0.23643 0.92844 0.08547 1.00000
S2 S 0.26357 0.92844 0.58547 1.00000
S3 S 0.73791 0.82277 0.49100 1.00000
S4 S 0.76209 0.82277 0.99100 1.00000
S5 S 0.77167 0.82152 0.19040 1.00000
S6 S 0.72833 0.82152 0.69040 1.00000
S7 S 0.22120 0.85922 0.33925 1.00000
S8 S 0.27880 0.85922 0.83925 1.00000
S9 S 0.77880 0.64078 0.83925 1.00000
S10 S 0.72120 0.64078 0.33925 1.00000
S11 S 0.27167 0.67848 0.19040 1.00000
S12 S 0.22833 0.67848 0.69040 1.00000
S13 S 0.26209 0.67723 0.99100 1.00000
S14 S 0.23791 0.67723 0.49100 1.00000
S15 S 0.73643 0.57156 0.08547 1.00000
S16 S 0.76357 0.57156 0.58547 1.00000
S17 S 0.26357 0.42844 0.91453 1.00000
S18 S 0.23643 0.42844 0.41453 1.00000
S19 S 0.73791 0.32277 0.00900 1.00000
S20 S 0.76209 0.32277 0.50900 1.00000
S21 S 0.77167 0.32152 0.30960 1.00000
S22 S 0.72833 0.32152 0.80960 1.00000
S23 S 0.22120 0.35922 0.16075 1.00000
S24 S 0.27880 0.35922 0.66075 1.00000
S25 S 0.77880 0.14078 0.66075 1.00000
S26 S 0.72120 0.14078 0.16075 1.00000
S27 S 0.27167 0.17848 0.30960 1.00000
S28 S 0.22833 0.17848 0.80960 1.00000
S29 S 0.26209 0.17723 0.50900 1.00000
S30 S 0.23791 0.17723 0.00900 1.00000
S31 S 0.73643 0.07156 0.41453 1.00000
S32 S 0.76357 0.07156 0.91453 1.00000
