CrH6C3(S2N)3
Alexandria ALEXAlex-ID: agm005288399 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D6E6_3_spg148
H9C6N11 H8S5N2 CS14 CrS2 C
2024-10-05 06:14:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288399).
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 agm005288399
data_agm005288399
_cell_length_a 8.82356
_cell_length_b 8.82356
_cell_length_c 8.82356
_cell_angle_alpha 100.43457
_cell_angle_beta 100.43457
_cell_angle_gamma 100.43457
_cell_volume 647.97322
_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
Cr1 Cr 0.25312 0.25312 0.25312 1.00000
Cr2 Cr 0.74688 0.74688 0.74688 1.00000
H1 H 0.31835 0.64939 0.94746 1.00000
H2 H 0.94746 0.31835 0.64939 1.00000
H3 H 0.64939 0.94746 0.31835 1.00000
H4 H 0.68165 0.35061 0.05254 1.00000
H5 H 0.05254 0.68165 0.35061 1.00000
H6 H 0.35061 0.05254 0.68165 1.00000
H7 H 0.27551 0.47644 0.80059 1.00000
H8 H 0.80059 0.27551 0.47644 1.00000
H9 H 0.47644 0.80059 0.27551 1.00000
H10 H 0.72449 0.52356 0.19941 1.00000
H11 H 0.19941 0.72449 0.52356 1.00000
H12 H 0.52356 0.19941 0.72449 1.00000
C1 C 0.28001 0.44246 0.02519 1.00000
C2 C 0.02519 0.28001 0.44246 1.00000
C3 C 0.44246 0.02519 0.28001 1.00000
C4 C 0.71999 0.55754 0.97481 1.00000
C5 C 0.97481 0.71999 0.55754 1.00000
C6 C 0.55754 0.97481 0.71999 1.00000
S1 S 0.31441 0.52383 0.22382 1.00000
S2 S 0.22382 0.31441 0.52383 1.00000
S3 S 0.52383 0.22382 0.31441 1.00000
S4 S 0.68559 0.47617 0.77618 1.00000
S5 S 0.77618 0.68559 0.47617 1.00000
S6 S 0.47617 0.77618 0.68559 1.00000
S7 S 0.22925 0.24050 0.97577 1.00000
S8 S 0.97577 0.22925 0.24050 1.00000
S9 S 0.24050 0.97577 0.22925 1.00000
S10 S 0.77075 0.75950 0.02423 1.00000
S11 S 0.02423 0.77075 0.75950 1.00000
S12 S 0.75950 0.02423 0.77075 1.00000
N1 N 0.29217 0.52936 0.91739 1.00000
N2 N 0.91739 0.29217 0.52936 1.00000
N3 N 0.52936 0.91739 0.29217 1.00000
N4 N 0.70783 0.47064 0.08261 1.00000
N5 N 0.08261 0.70783 0.47064 1.00000
N6 N 0.47064 0.08261 0.70783 1.00000
