Ba4AsPBr2
Alexandria ALEXAlex-ID: agm078107416 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_74_spg74
Ba2PBr Ba2AsBr
2025-01-10 02:11:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078107416).
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 agm078107416
data_agm078107416
_cell_length_a 9.59513
_cell_length_b 9.59513
_cell_length_c 9.59513
_cell_angle_alpha 120.25712
_cell_angle_beta 119.76763
_cell_angle_gamma 89.97909
_cell_volume 624.52009
_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
Ba1 Ba 0.26602 0.74020 0.52581 1.00000
Ba2 Ba 0.73398 0.25980 0.47419 1.00000
Ba3 Ba 0.71439 0.74020 0.97419 1.00000
Ba4 Ba 0.28561 0.25980 0.02581 1.00000
Ba5 Ba 0.73663 0.25661 0.01998 1.00000
Ba6 Ba 0.26337 0.74339 0.98002 1.00000
Ba7 Ba 0.73663 0.71666 0.48002 1.00000
Ba8 Ba 0.26337 0.28334 0.51998 1.00000
As1 As 0.00000 0.50000 0.50000 1.00000
As2 As 0.50000 0.50000 0.00000 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
P2 P 0.50000 0.50000 0.50000 1.00000
Br1 Br 0.50000 0.00000 0.50000 1.00000
Br2 Br 0.00000 0.00000 0.00000 1.00000
Br3 Br 0.00000 0.50000 0.00000 1.00000
Br4 Br 0.00000 0.00000 0.50000 1.00000
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