Na4In3Br8
Alexandria ALEXAlex-ID: agm005698751 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C8_5_spg12
In2Br3 InBr NaBr
2023-06-29 18:31:03.983415
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698751).
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 agm005698751
data_agm005698751
_cell_length_a 8.70604
_cell_length_b 8.81512
_cell_length_c 8.81512
_cell_angle_alpha 88.49488
_cell_angle_beta 120.59683
_cell_angle_gamma 120.59684
_cell_volume 475.85919
_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
Na1 Na 0.50000 0.00000 0.00000 1.00000
Na2 Na 0.00000 0.50000 0.00000 1.00000
Na3 Na 0.00000 0.00000 0.00000 1.00000
Na4 Na 0.00000 0.00000 0.50000 1.00000
In1 In 0.50000 0.50000 0.00000 1.00000
In2 In 0.50000 0.00000 0.50000 1.00000
In3 In 0.50000 0.50000 0.50000 1.00000
Br1 Br 0.49441 0.23714 0.23714 1.00000
Br2 Br 1.00000 0.75244 0.24756 1.00000
Br3 Br 0.97888 0.22330 0.22330 1.00000
Br4 Br 0.50000 0.76150 0.23850 1.00000
Br5 Br 0.50000 0.23850 0.76150 1.00000
Br6 Br 0.02112 0.77670 0.77670 1.00000
Br7 Br 0.00000 0.24756 0.75244 1.00000
Br8 Br 0.50559 0.76286 0.76286 1.00000
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