InH4NCl3
Alexandria ALEXAlex-ID: agm007580239 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D4_116_spg1
H4NCl In7Cl9 InH4NCl4
2024-12-11 00:14:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007580239).
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 agm007580239
data_agm007580239
_cell_length_a 7.47150
_cell_length_b 7.81041
_cell_length_c 12.87720
_cell_angle_alpha 99.12087
_cell_angle_beta 89.31817
_cell_angle_gamma 94.63928
_cell_volume 739.52267
_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
In1 In 0.31020 0.51061 0.76876 1.00000
In2 In 0.78571 0.40875 0.26389 1.00000
In3 In 0.33326 0.01085 0.75942 1.00000
In4 In 0.79149 0.91307 0.27678 1.00000
H1 H 0.95180 0.91412 0.93006 1.00000
H2 H 0.99244 0.03335 0.05171 1.00000
H3 H 0.79031 0.02593 0.99870 1.00000
H4 H 0.97089 0.13586 0.94773 1.00000
H5 H 0.24306 0.12699 0.37291 1.00000
H6 H 0.43477 0.10559 0.43896 1.00000
H7 H 0.24887 0.96323 0.43961 1.00000
H8 H 0.24500 0.16760 0.50719 1.00000
H9 H 0.87068 0.64205 0.53189 1.00000
H10 H 0.82453 0.44793 0.57397 1.00000
H11 H 0.67779 0.60353 0.59953 1.00000
H12 H 0.88080 0.62466 0.66222 1.00000
H13 H 0.36858 0.74698 0.05286 1.00000
H14 H 0.28871 0.54572 0.06256 1.00000
H15 H 0.17209 0.71001 0.11842 1.00000
H16 H 0.37325 0.68257 0.17314 1.00000
N1 N 0.92564 0.02733 0.98067 1.00000
N2 N 0.29476 0.09191 0.44027 1.00000
N3 N 0.81340 0.57995 0.59124 1.00000
N4 N 0.30131 0.67231 0.10323 1.00000
Cl1 Cl 0.49014 0.75658 0.88951 1.00000
Cl2 Cl 0.59840 0.05779 0.15693 1.00000
Cl3 Cl 0.11001 0.28483 0.64801 1.00000
Cl4 Cl 0.98938 0.76484 0.39345 1.00000
Cl5 Cl 0.20807 0.34530 0.92428 1.00000
Cl6 Cl 0.86891 0.69245 0.11814 1.00000
Cl7 Cl 0.39628 0.66367 0.61072 1.00000
Cl8 Cl 0.72866 0.14906 0.43126 1.00000
Cl9 Cl 0.03680 0.70155 0.80569 1.00000
Cl10 Cl 0.06855 0.10972 0.22633 1.00000
Cl11 Cl 0.57695 0.33345 0.73976 1.00000
Cl12 Cl 0.52260 0.71613 0.32042 1.00000
