LiCuS
Alexandria ALEXAlex-ID: agm005244689 · Space group: Cmce (#64)
Basic Information
Formula
LiCuS
Alex-ID
agm005244689
Elements
3
Sites
72
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,315.46
ų
Cell a
4.9203
Å
Cell b
12.9630
Å
Cell c
20.6243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiCuS
Li
24.00 · 33.3%
Cu
24.00 · 33.3%
S
24.00 · 33.3%
Energy & Stability
Energy above hull
0.0605
eV/atom
Formation energy
-0.8900
eV/atom
Corrected total energy
-308.9106
eV
Raw total energy
-292.9876
eV
Electronic Structure
Indirect band gap
1.3831
eV
Direct band gap
1.3831
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC_14606_spg64
Decomposition
Li3CuS2 Cu3S2 Cu
Computed at
2024-10-15 20:02:53
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: agm005244689).
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 agm005244689
data_agm005244689
_cell_length_a 4.92032
_cell_length_b 12.96300
_cell_length_c 20.62434
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1315.46244
_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 0.24808 0.07836 0.86385 1.00000
Li2 Li 0.75192 0.07836 0.36385 1.00000
Li3 Li 0.25121 0.07902 0.19697 1.00000
Li4 Li 0.74879 0.07902 0.69697 1.00000
Li5 Li 0.25044 0.07914 0.53016 1.00000
Li6 Li 0.74956 0.07914 0.03016 1.00000
Li7 Li 0.24956 0.42086 0.03016 1.00000
Li8 Li 0.75044 0.42086 0.53016 1.00000
Li9 Li 0.75121 0.42098 0.19697 1.00000
Li10 Li 0.24879 0.42098 0.69697 1.00000
Li11 Li 0.25192 0.42164 0.36385 1.00000
Li12 Li 0.74808 0.42164 0.86385 1.00000
Li13 Li 0.74808 0.57836 0.63615 1.00000
Li14 Li 0.25192 0.57836 0.13615 1.00000
Li15 Li 0.24879 0.57902 0.80303 1.00000
Li16 Li 0.75121 0.57902 0.30303 1.00000
Li17 Li 0.24956 0.57914 0.46984 1.00000
Li18 Li 0.75044 0.57914 0.96984 1.00000
Li19 Li 0.74956 0.92086 0.46984 1.00000
Li20 Li 0.25044 0.92086 0.96984 1.00000
Li21 Li 0.25121 0.92098 0.30303 1.00000
Li22 Li 0.74879 0.92098 0.80303 1.00000
Li23 Li 0.24808 0.92164 0.63615 1.00000
Li24 Li 0.75192 0.92164 0.13615 1.00000
Cu1 Cu 0.00034 0.24996 0.14003 1.00000
Cu2 Cu 0.99966 0.24996 0.64003 1.00000
Cu3 Cu 0.99942 0.25009 0.80773 1.00000
Cu4 Cu 0.00058 0.25009 0.30773 1.00000
Cu5 Cu 0.50054 0.25004 0.47247 1.00000
Cu6 Cu 0.49946 0.25004 0.97247 1.00000
Cu7 Cu 0.00054 0.24996 0.47247 1.00000
Cu8 Cu 0.99946 0.24996 0.97247 1.00000
Cu9 Cu 0.50058 0.24991 0.30773 1.00000
Cu10 Cu 0.49942 0.24991 0.80773 1.00000
Cu11 Cu 0.50034 0.25004 0.14003 1.00000
Cu12 Cu 0.49966 0.25004 0.64003 1.00000
Cu13 Cu 0.50034 0.74996 0.35997 1.00000
Cu14 Cu 0.49966 0.74996 0.85997 1.00000
Cu15 Cu 0.49942 0.75009 0.69227 1.00000
Cu16 Cu 0.50058 0.75009 0.19227 1.00000
Cu17 Cu 0.00054 0.75004 0.02753 1.00000
Cu18 Cu 0.99946 0.75004 0.52753 1.00000
Cu19 Cu 0.49946 0.74996 0.52753 1.00000
Cu20 Cu 0.50054 0.74996 0.02753 1.00000
Cu21 Cu 0.99942 0.74991 0.69227 1.00000
Cu22 Cu 0.00058 0.74991 0.19227 1.00000
Cu23 Cu 0.00034 0.75004 0.35997 1.00000
Cu24 Cu 0.99966 0.75004 0.85997 1.00000
S1 S 0.75018 0.11225 0.14723 1.00000
S2 S 0.24982 0.11225 0.64723 1.00000
S3 S 0.25035 0.11209 0.31407 1.00000
S4 S 0.74965 0.11209 0.81407 1.00000
S5 S 0.24961 0.11223 0.98061 1.00000
S6 S 0.75039 0.11223 0.48061 1.00000
S7 S 0.74961 0.38777 0.98061 1.00000
S8 S 0.25039 0.38777 0.48061 1.00000
S9 S 0.75035 0.38791 0.31407 1.00000
S10 S 0.24965 0.38791 0.81407 1.00000
S11 S 0.25018 0.38775 0.14723 1.00000
S12 S 0.74982 0.38775 0.64723 1.00000
S13 S 0.74982 0.61225 0.85277 1.00000
S14 S 0.25018 0.61225 0.35277 1.00000
S15 S 0.75035 0.61209 0.18593 1.00000
S16 S 0.24965 0.61209 0.68593 1.00000
S17 S 0.25039 0.61223 0.01939 1.00000
S18 S 0.74961 0.61223 0.51939 1.00000
S19 S 0.24961 0.88777 0.51939 1.00000
S20 S 0.75039 0.88777 0.01939 1.00000
S21 S 0.74965 0.88791 0.68593 1.00000
S22 S 0.25035 0.88791 0.18593 1.00000
S23 S 0.75018 0.88775 0.35277 1.00000
S24 S 0.24982 0.88775 0.85277 1.00000
