PtBrF2
Alexandria ALEXAlex-ID: agm005709079 · Space group: Pnna (#52)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7849_spg52
PtBr3 Pt PtF4
2023-07-12 01:05:54.807093
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709079).
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 agm005709079
data_agm005709079
_cell_length_a 5.15526
_cell_length_b 5.99430
_cell_length_c 10.20607
_cell_angle_alpha 89.99957
_cell_angle_beta 90.00001
_cell_angle_gamma 90.00087
_cell_volume 315.38957
_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
Pt1 Pt 0.00002 0.25000 0.59007 1.00000
Pt2 Pt 0.99998 0.75000 0.40993 1.00000
Pt3 Pt 0.50002 0.25000 0.90994 1.00000
Pt4 Pt 0.49998 0.75000 0.09006 1.00000
Br1 Br 0.24993 0.53809 0.24998 1.00000
Br2 Br 0.75007 0.46191 0.75002 1.00000
Br3 Br 0.74993 0.96191 0.25002 1.00000
Br4 Br 0.25007 0.03809 0.74998 1.00000
F1 F 0.69409 0.91721 0.94337 1.00000
F2 F 0.30591 0.08279 0.05663 1.00000
F3 F 0.19408 0.58281 0.55663 1.00000
F4 F 0.80592 0.41719 0.44337 1.00000
F5 F 0.69406 0.41720 0.05665 1.00000
F6 F 0.30594 0.58280 0.94335 1.00000
F7 F 0.19405 0.08281 0.44334 1.00000
F8 F 0.80595 0.91719 0.55666 1.00000
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