FeS4Br4N5
Alexandria ALEXAlex-ID: agm005227649 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4D5_11_spg9
S(BrN)2 FeS2 N2
2023-05-12 16:58:05.690922
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227649).
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 agm005227649
data_agm005227649
_cell_length_a 9.07931
_cell_length_b 9.07931
_cell_length_c 13.85307
_cell_angle_alpha 88.97226
_cell_angle_beta 88.97226
_cell_angle_gamma 131.27384
_cell_volume 857.44720
_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
Fe1 Fe 0.45718 0.91887 0.79323 1.00000
Fe2 Fe 0.91887 0.45718 0.29323 1.00000
S1 S 0.22600 0.22579 0.11128 1.00000
S2 S 0.22579 0.22600 0.61128 1.00000
S3 S 0.42346 0.61239 0.06382 1.00000
S4 S 0.61239 0.42346 0.56382 1.00000
S5 S 0.28264 0.46609 0.24876 1.00000
S6 S 0.46609 0.28264 0.74876 1.00000
S7 S 0.03123 0.35994 0.09810 1.00000
S8 S 0.35994 0.03123 0.59810 1.00000
Br1 Br 0.60058 0.08714 0.93383 1.00000
Br2 Br 0.08714 0.60058 0.43383 1.00000
Br3 Br 0.66441 0.91673 0.69147 1.00000
Br4 Br 0.91673 0.66441 0.19147 1.00000
Br5 Br 0.16398 0.59852 0.82206 1.00000
Br6 Br 0.59852 0.16398 0.32206 1.00000
Br7 Br 0.91774 0.88752 0.86499 1.00000
Br8 Br 0.88752 0.91774 0.36499 1.00000
N1 N 0.08650 0.91528 0.94448 1.00000
N2 N 0.91528 0.08650 0.44448 1.00000
N3 N 0.40065 0.42187 0.04867 1.00000
N4 N 0.42187 0.40065 0.54867 1.00000
N5 N 0.45101 0.65154 0.17908 1.00000
N6 N 0.65154 0.45101 0.67908 1.00000
N7 N 0.07585 0.40975 0.21476 1.00000
N8 N 0.40975 0.07585 0.71476 1.00000
N9 N 0.02502 0.18033 0.08517 1.00000
N10 N 0.18033 0.02502 0.58517 1.00000
