CuH6C2SeI
Alexandria ALEXAlex-ID: agm003249372 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E6_5_spg14
Cu3I4 CuSe2I CuSe H4C C
2021-12-20 20:55:33.673509
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249372).
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 agm003249372
data_agm003249372
_cell_length_a 7.19836
_cell_length_b 7.95759
_cell_length_c 11.44076
_cell_angle_alpha 86.09877
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 653.82631
_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
Cu1 Cu 0.03205 0.49907 0.38082 1.00000
Cu2 Cu 0.53205 0.50093 0.11918 1.00000
Cu3 Cu 0.96795 0.50093 0.61918 1.00000
Cu4 Cu 0.46795 0.49907 0.88082 1.00000
H1 H 0.47868 0.79471 0.36172 1.00000
H2 H 0.97868 0.20529 0.13828 1.00000
H3 H 0.52132 0.20529 0.63828 1.00000
H4 H 0.02132 0.79471 0.86172 1.00000
H5 H 0.24955 0.88625 0.34245 1.00000
H6 H 0.74955 0.11375 0.15755 1.00000
H7 H 0.75045 0.11375 0.65755 1.00000
H8 H 0.25045 0.88625 0.84245 1.00000
H9 H 0.41700 0.90111 0.22333 1.00000
H10 H 0.91700 0.09889 0.27667 1.00000
H11 H 0.58300 0.09889 0.77667 1.00000
H12 H 0.08300 0.90111 0.72333 1.00000
H13 H 0.05992 0.61551 0.07114 1.00000
H14 H 0.55992 0.38449 0.42886 1.00000
H15 H 0.94008 0.38449 0.92886 1.00000
H16 H 0.44008 0.61551 0.57114 1.00000
H17 H 0.00355 0.78401 0.16187 1.00000
H18 H 0.50355 0.21599 0.33813 1.00000
H19 H 0.99645 0.21599 0.83813 1.00000
H20 H 0.49645 0.78401 0.66187 1.00000
H21 H 0.20287 0.80175 0.06432 1.00000
H22 H 0.70287 0.19825 0.43568 1.00000
H23 H 0.79713 0.19825 0.93568 1.00000
H24 H 0.29713 0.80175 0.56432 1.00000
C1 C 0.36528 0.82487 0.29991 1.00000
C2 C 0.86528 0.17513 0.20009 1.00000
C3 C 0.63472 0.17513 0.70009 1.00000
C4 C 0.13472 0.82487 0.79991 1.00000
C5 C 0.11605 0.71701 0.12053 1.00000
C6 C 0.61605 0.28299 0.37947 1.00000
C7 C 0.88395 0.28299 0.87947 1.00000
C8 C 0.38395 0.71701 0.62053 1.00000
Se1 Se 0.27575 0.61113 0.24354 1.00000
Se2 Se 0.77575 0.38887 0.25646 1.00000
Se3 Se 0.72425 0.38887 0.75646 1.00000
Se4 Se 0.22425 0.61113 0.74354 1.00000
I1 I 0.13038 0.24662 0.52541 1.00000
I2 I 0.63038 0.75338 0.97459 1.00000
I3 I 0.86962 0.75338 0.47459 1.00000
I4 I 0.36962 0.24662 0.02541 1.00000
