InCuS2
Alexandria ALEXAlex-ID: agm071237317 · Space group: P4_332 (#212)
Basic Information
Formula
InCuS2
Alex-ID
agm071237317
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,322.01
ų
Cell a
10.9752
Å
Cell b
10.9752
Å
Cell c
10.9752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
InCuS2
In
12.00 · 25.0%
Cu
12.00 · 25.0%
S
24.00 · 50.0%
Energy & Stability
Energy above hull
0.2575
eV/atom
Formation energy
-0.5370
eV/atom
Corrected total energy
-207.9899
eV
Raw total energy
-192.0668
eV
Electronic Structure
Indirect band gap
0.9647
eV
Direct band gap
0.9976
eV
DOS at Fermi level
-0.7372
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_11073_spg212
Decomposition
InCuS2
Computed at
2024-08-07 09:03:22.408936
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: agm071237317).
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 agm071237317
data_agm071237317
_cell_length_a 10.97517
_cell_length_b 10.97517
_cell_length_c 10.97517
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1322.00548
_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
In1 In 0.62500 0.84182 0.40818 1.00000
In2 In 0.87500 0.15818 0.90818 1.00000
In3 In 0.37500 0.34182 0.09182 1.00000
In4 In 0.12500 0.65818 0.59182 1.00000
In5 In 0.40818 0.62500 0.84182 1.00000
In6 In 0.90818 0.87500 0.15818 1.00000
In7 In 0.09182 0.37500 0.34182 1.00000
In8 In 0.59182 0.12500 0.65818 1.00000
In9 In 0.84182 0.40818 0.62500 1.00000
In10 In 0.15818 0.90818 0.87500 1.00000
In11 In 0.34182 0.09182 0.37500 1.00000
In12 In 0.65818 0.59182 0.12500 1.00000
Cu1 Cu 0.62500 0.46999 0.78001 1.00000
Cu2 Cu 0.87500 0.53001 0.28001 1.00000
Cu3 Cu 0.37500 0.96999 0.71999 1.00000
Cu4 Cu 0.12500 0.03001 0.21999 1.00000
Cu5 Cu 0.78001 0.62500 0.46999 1.00000
Cu6 Cu 0.28001 0.87500 0.53001 1.00000
Cu7 Cu 0.71999 0.37500 0.96999 1.00000
Cu8 Cu 0.21999 0.12500 0.03001 1.00000
Cu9 Cu 0.46999 0.78001 0.62500 1.00000
Cu10 Cu 0.53001 0.28001 0.87500 1.00000
Cu11 Cu 0.96999 0.71999 0.37500 1.00000
Cu12 Cu 0.03001 0.21999 0.12500 1.00000
S1 S 0.37757 0.85528 0.88912 1.00000
S2 S 0.12243 0.14472 0.38912 1.00000
S3 S 0.62243 0.35528 0.61088 1.00000
S4 S 0.87757 0.64472 0.11088 1.00000
S5 S 0.88912 0.37757 0.85528 1.00000
S6 S 0.38912 0.12243 0.14472 1.00000
S7 S 0.61088 0.62243 0.35528 1.00000
S8 S 0.11088 0.87757 0.64472 1.00000
S9 S 0.85528 0.88912 0.37757 1.00000
S10 S 0.14472 0.38912 0.12243 1.00000
S11 S 0.35528 0.61088 0.62243 1.00000
S12 S 0.64472 0.11088 0.87757 1.00000
S13 S 0.10528 0.12757 0.86088 1.00000
S14 S 0.39472 0.87243 0.36088 1.00000
S15 S 0.60528 0.37243 0.13912 1.00000
S16 S 0.89472 0.62757 0.63912 1.00000
S17 S 0.62757 0.63912 0.89472 1.00000
S18 S 0.37243 0.13912 0.60528 1.00000
S19 S 0.87243 0.36088 0.39472 1.00000
S20 S 0.12757 0.86088 0.10528 1.00000
S21 S 0.13912 0.60528 0.37243 1.00000
S22 S 0.63912 0.89472 0.62757 1.00000
S23 S 0.86088 0.10528 0.12757 1.00000
S24 S 0.36088 0.39472 0.87243 1.00000
