VCu4S5
Alexandria ALEXAlex-ID: agm003659797 · Space group: I4 (#79)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_223_spg107
CuS VCu3S4
2022-04-08 05:05:20.603771
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003659797).
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
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# CIF generated by HEAS from Alexandria entry agm003659797
data_agm003659797
_cell_length_a 6.11880
_cell_length_b 6.03369
_cell_length_c 6.03369
_cell_angle_alpha 75.10176
_cell_angle_beta 59.53224
_cell_angle_gamma 59.53224
_cell_volume 165.48578
_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
V1 V 0.05768 0.00000 0.00000 1.00000
Cu1 Cu 0.42120 0.41939 0.88704 1.00000
Cu2 Cu 0.84059 0.88704 0.58061 1.00000
Cu3 Cu 0.30823 0.11296 0.41939 1.00000
Cu4 Cu 0.72762 0.58061 0.11296 1.00000
S1 S 0.86875 0.35291 0.77355 1.00000
S2 S 0.22166 0.77355 0.64709 1.00000
S3 S 0.64230 0.22645 0.35291 1.00000
S4 S 0.99521 0.64709 0.22645 1.00000
S5 S 0.42705 1.00000 1.00000 1.00000
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