InH10C6Se2BrN
Alexandria ALEXAlex-ID: agm006339671 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E6F10_1_spg2
H4C H4BrN In2Se3 Se C
2024-01-30 10:41:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006339671).
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 agm006339671
data_agm006339671
_cell_length_a 5.81039
_cell_length_b 11.83679
_cell_length_c 11.81896
_cell_angle_alpha 106.84377
_cell_angle_beta 107.01321
_cell_angle_gamma 110.71513
_cell_volume 652.99403
_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
C1 C 0.64707 0.41048 0.22745 1.00000
C2 C 0.35292 0.58951 0.77255 1.00000
C3 C 0.02993 0.60699 0.24939 1.00000
C4 C 0.97009 0.39301 0.75062 1.00000
C5 C 0.02791 0.73488 0.24671 1.00000
C6 C 0.97209 0.26512 0.75329 1.00000
C7 C 0.07567 0.83065 0.38029 1.00000
C8 C 0.92433 0.16935 0.61971 1.00000
C9 C 0.86899 0.75790 0.42395 1.00000
C10 C 0.13100 0.24210 0.57605 1.00000
C11 C 0.87316 0.62921 0.42321 1.00000
C12 C 0.12684 0.37078 0.57678 1.00000
H1 H 0.23344 0.63092 0.31942 1.00000
H2 H 0.76656 0.36908 0.68058 1.00000
H3 H 0.98271 0.53510 0.15227 1.00000
H4 H 0.01730 0.46490 0.84773 1.00000
H5 H 0.18714 0.78324 0.21850 1.00000
H6 H 0.81287 0.21676 0.78150 1.00000
H7 H 0.82989 0.70757 0.16924 1.00000
H8 H 0.17012 0.29243 0.83076 1.00000
H9 H 0.28550 0.86866 0.45472 1.00000
H10 H 0.71451 0.13134 0.54528 1.00000
H11 H 0.05887 0.91871 0.37455 1.00000
H12 H 0.94114 0.08128 0.62545 1.00000
H13 H 0.66132 0.73264 0.35778 1.00000
H14 H 0.33868 0.26736 0.64222 1.00000
H15 H 0.91446 0.82239 0.52437 1.00000
H16 H 0.08554 0.17762 0.47563 1.00000
H17 H 0.71474 0.57316 0.44745 1.00000
H18 H 0.28525 0.42684 0.55255 1.00000
H19 H 0.07423 0.65427 0.49688 1.00000
H20 H 0.92576 0.34573 0.50312 1.00000
N1 N 0.83126 0.54020 0.29366 1.00000
N2 N 0.16874 0.45980 0.70634 1.00000
Br1 Br 0.58943 0.01287 0.19661 1.00000
Br2 Br 0.41058 0.98712 0.80339 1.00000
In1 In 0.27070 0.09989 0.08563 1.00000
In2 In 0.72932 0.90011 0.91438 1.00000
Se1 Se 0.61753 0.30057 0.06426 1.00000
Se2 Se 0.38247 0.69943 0.93574 1.00000
Se3 Se 0.40475 0.32653 0.29153 1.00000
Se4 Se 0.59526 0.67348 0.70847 1.00000
