Ba3Pt2Br
Alexandria ALEXAlex-ID: agm005802277 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2185_spg15
Ba4Pt2Br Ba2Pt2Br
2023-08-07 06:26:31.167118
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802277).
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 agm005802277
data_agm005802277
_cell_length_a 5.41648
_cell_length_b 9.43519
_cell_length_c 9.91573
_cell_angle_alpha 83.78527
_cell_angle_beta 112.15709
_cell_angle_gamma 106.68060
_cell_volume 449.57745
_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 0.76242 0.21073 0.07973 1.00000
Ba2 Ba 0.10634 0.21269 0.75000 1.00000
Ba3 Ba 0.44830 0.21073 0.42027 1.00000
Ba4 Ba 0.89366 0.78731 0.25000 1.00000
Ba5 Ba 0.23758 0.78927 0.92027 1.00000
Ba6 Ba 0.55170 0.78927 0.57973 1.00000
Pt1 Pt 1.00000 0.00000 0.00000 1.00000
Pt2 Pt 1.00000 0.00000 0.50000 1.00000
Pt3 Pt 0.48710 0.97421 0.25000 1.00000
Pt4 Pt 0.51290 0.02579 0.75000 1.00000
Br1 Br 0.26009 0.52017 0.25000 1.00000
Br2 Br 0.73992 0.47983 0.75000 1.00000
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