Cr4S3N2
Alexandria ALEXAlex-ID: agm005502139 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_164_spg12
Cr2S3 CrN
2023-03-19 14:29:58.574012
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005502139).
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 agm005502139
data_agm005502139
_cell_length_a 5.90037
_cell_length_b 5.90037
_cell_length_c 8.40077
_cell_angle_alpha 53.06758
_cell_angle_beta 53.06758
_cell_angle_gamma 31.04392
_cell_volume 117.90359
_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 0.16138 0.16138 0.64871 1.00000
Cr2 Cr 0.83862 0.83862 0.35129 1.00000
Cr3 Cr 0.26943 0.26943 0.11506 1.00000
Cr4 Cr 0.73057 0.73057 0.88494 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.40897 0.40897 0.77211 1.00000
S3 S 0.59103 0.59103 0.22789 1.00000
N1 N 0.23993 0.23993 0.37069 1.00000
N2 N 0.76007 0.76007 0.62931 1.00000
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