Zr2PBr
Alexandria ALEXAlex-ID: agm004363309 · Space group: Pmm2 (#25)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_4_spg99
Zr2PBr2 Zr3P Zr7P4
2023-03-16 05:41:47.838934
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004363309).
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 agm004363309
data_agm004363309
_cell_length_a 5.21475
_cell_length_b 3.54336
_cell_length_c 4.31069
_cell_angle_alpha 89.99370
_cell_angle_beta 90.00002
_cell_angle_gamma 90.00000
_cell_volume 79.65175
_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
Br1 Br 0.00000 0.37523 0.45594 1.00000
P1 P 0.50000 0.87479 0.80580 1.00000
Zr1 Zr 0.00000 0.87526 0.96381 1.00000
Zr2 Zr 0.50000 0.37472 0.27445 1.00000
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