In4Br3Cl
Alexandria ALEXAlex-ID: agm006010205 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_12_spg65
InBr InCl
2023-09-22 18:33:17.396691
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010205).
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 agm006010205
data_agm006010205
_cell_length_a 4.67431
_cell_length_b 8.11935
_cell_length_c 8.11931
_cell_angle_alpha 70.62467
_cell_angle_beta 89.79479
_cell_angle_gamma 89.79471
_cell_volume 290.69214
_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
Cl1 Cl 0.50000 0.50013 0.99994 1.00000
Br1 Br 0.49999 0.00017 0.49991 1.00000
Br2 Br 0.99990 0.00002 0.00007 1.00000
Br3 Br 0.99991 0.50002 0.50007 1.00000
In1 In 0.99998 0.74273 0.75736 1.00000
In2 In 0.49954 0.74580 0.24574 1.00000
In3 In 0.99998 0.25770 0.24238 1.00000
In4 In 0.50036 0.25435 0.75430 1.00000
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