InCu3S2
Alexandria ALEXAlex-ID: agm002181540 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_6_spg12
InCuS2 Cu
2018-06-18 09:43:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002181540).
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
@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…
# CIF generated by HEAS from Alexandria entry agm002181540
data_agm002181540
_cell_length_a 3.81304
_cell_length_b 7.48728
_cell_length_c 8.43571
_cell_angle_alpha 110.18849
_cell_angle_beta 90.12150
_cell_angle_gamma 104.74584
_cell_volume 217.51654
_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
S1 S 0.47776 0.95114 0.77322 1.00000
S2 S 0.52224 0.04886 0.22678 1.00000
S3 S 0.81176 0.62930 0.32863 1.00000
S4 S 0.18824 0.37070 0.67137 1.00000
Cu1 Cu 0.40957 0.82460 0.36070 1.00000
Cu2 Cu 0.31537 0.62580 0.58238 1.00000
Cu3 Cu 0.05681 0.11816 0.40319 1.00000
Cu4 Cu 0.94319 0.88184 0.59681 1.00000
Cu5 Cu 0.68463 0.37420 0.41762 1.00000
Cu6 Cu 0.59043 0.17540 0.63930 1.00000
In1 In 0.86136 0.71750 0.94049 1.00000
In2 In 0.13864 0.28250 0.05951 1.00000
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