Li3CuS2
Alexandria ALEXAlex-ID: agm003252004 · Space group: Ia-3 (#206)
Basic Information
Formula
Li3CuS2
Alex-ID
agm003252004
Elements
3
Sites
48
Space group
Ia-3 (#206)
Crystal system
cubic
Volume
718.01
ų
Cell a
9.7705
Å
Cell b
9.7705
Å
Cell c
9.7705
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3CuS2
Li
24.00 · 50.0%
Cu
8.00 · 16.7%
S
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0183
eV/atom
Formation energy
-1.2367
eV/atom
Corrected total energy
-204.6099
eV
Raw total energy
-193.9946
eV
Electronic Structure
Indirect band gap
2.0280
eV
Direct band gap
2.0280
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3_630_spg206
Decomposition
Li3CuS2
Computed at
2022-01-03 09:43:47.994592
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: agm003252004).
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 agm003252004
data_agm003252004
_cell_length_a 9.77053
_cell_length_b 9.77053
_cell_length_c 9.77053
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 718.01261
_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 0.74894 0.99755 0.99562 1.00000
Li2 Li 0.99806 0.50245 0.25139 1.00000
Li3 Li 0.74861 0.00194 0.49755 1.00000
Li4 Li 0.75139 0.24894 0.25332 1.00000
Li5 Li 0.49562 0.49806 0.24668 1.00000
Li6 Li 0.00438 0.25106 0.00245 1.00000
Li7 Li 0.00245 0.00438 0.25106 1.00000
Li8 Li 0.49755 0.74861 0.00194 1.00000
Li9 Li 0.74668 0.24861 0.75106 1.00000
Li10 Li 0.75332 0.50438 0.50194 1.00000
Li11 Li 0.49806 0.24668 0.49562 1.00000
Li12 Li 0.75106 0.74668 0.24861 1.00000
Li13 Li 0.50194 0.75332 0.50438 1.00000
Li14 Li 0.24894 0.25332 0.75139 1.00000
Li15 Li 0.24668 0.49562 0.49806 1.00000
Li16 Li 0.25332 0.75139 0.24894 1.00000
Li17 Li 0.99755 0.99562 0.74894 1.00000
Li18 Li 0.50245 0.25139 0.99806 1.00000
Li19 Li 0.50438 0.50194 0.75332 1.00000
Li20 Li 0.99562 0.74894 0.99755 1.00000
Li21 Li 0.25139 0.99806 0.50245 1.00000
Li22 Li 0.24861 0.75106 0.74668 1.00000
Li23 Li 0.00194 0.49755 0.74861 1.00000
Li24 Li 0.25106 0.00245 0.00438 1.00000
Cu1 Cu 0.75595 0.50000 0.00000 1.00000
Cu2 Cu 0.50000 0.00000 0.24405 1.00000
Cu3 Cu 0.25595 0.25595 0.25595 1.00000
Cu4 Cu 0.24405 0.50000 0.00000 1.00000
Cu5 Cu 0.50000 0.00000 0.75595 1.00000
Cu6 Cu 0.00000 0.24405 0.50000 1.00000
Cu7 Cu 0.74405 0.74405 0.74405 1.00000
Cu8 Cu 0.00000 0.75595 0.50000 1.00000
S1 S 0.75000 0.00247 0.25247 1.00000
S2 S 0.00000 0.00000 0.00000 1.00000
S3 S 0.50000 0.00000 0.50000 1.00000
S4 S 0.50000 0.50000 0.00000 1.00000
S5 S 0.49753 0.24753 0.25000 1.00000
S6 S 0.99753 0.74753 0.25000 1.00000
S7 S 0.25000 0.49753 0.24753 1.00000
S8 S 0.24753 0.25000 0.49753 1.00000
S9 S 0.25247 0.75000 0.00247 1.00000
S10 S 0.75247 0.75000 0.50247 1.00000
S11 S 0.74753 0.25000 0.99753 1.00000
S12 S 0.75000 0.50247 0.75247 1.00000
S13 S 0.00000 0.50000 0.50000 1.00000
S14 S 0.00247 0.25247 0.75000 1.00000
S15 S 0.50247 0.75247 0.75000 1.00000
S16 S 0.25000 0.99753 0.74753 1.00000
