As12Au4Br
Alexandria ALEXAlex-ID: agm099450421 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_1413_spg1
As2Au As AsBr3
2025-04-13 05:23:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099450421).
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
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# CIF generated by HEAS from Alexandria entry agm099450421
data_agm099450421
_cell_length_a 5.48747
_cell_length_b 8.26574
_cell_length_c 9.86930
_cell_angle_alpha 95.16252
_cell_angle_beta 73.57090
_cell_angle_gamma 90.46665
_cell_volume 427.56285
_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
As1 As 0.51462 0.22871 0.64262 1.00000
As2 As 0.52141 0.91601 0.31023 1.00000
As3 As 0.77381 0.40796 0.76587 1.00000
As4 As 0.70633 0.35342 0.24304 1.00000
As5 As 0.71212 0.75065 0.07978 1.00000
As6 As 0.10879 0.76075 0.36009 1.00000
As7 As 0.42927 0.13324 0.16947 1.00000
As8 As 0.49334 0.46438 0.49617 1.00000
As9 As 0.82527 0.81442 0.68361 1.00000
As10 As 0.15788 0.73219 0.10150 1.00000
As11 As 0.07509 0.23080 0.83017 1.00000
As12 As 0.01634 0.24264 0.35481 1.00000
Au1 Au 0.84902 0.98114 0.92543 1.00000
Au2 Au 0.81521 0.99801 0.48786 1.00000
Au3 Au 0.13266 0.44339 0.01266 1.00000
Au4 Au 0.99875 0.52020 0.52533 1.00000
Br1 Br 0.37008 0.77210 0.76135 1.00000
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