Ba3P2
Alexandria ALEXAlex-ID: agm005508028 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_512_spg43
Ba3P2
2023-03-20 12:20:18.646619
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508028).
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 agm005508028
data_agm005508028
_cell_length_a 9.79255
_cell_length_b 8.64136
_cell_length_c 8.26233
_cell_angle_alpha 70.76406
_cell_angle_beta 56.42636
_cell_angle_gamma 52.80958
_cell_volume 464.04816
_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 0.39826 0.28810 0.68603 1.00000
Ba2 Ba 0.62761 0.68603 0.28810 1.00000
Ba3 Ba 0.96190 0.85174 0.62239 1.00000
Ba4 Ba 0.56397 0.62239 0.85174 1.00000
Ba5 Ba 0.82721 0.17279 0.17279 1.00000
Ba6 Ba 0.07721 0.42279 0.42279 1.00000
P1 P 0.37742 0.54379 0.30929 1.00000
P2 P 0.76950 0.30929 0.54379 1.00000
P3 P 0.70621 0.87258 0.48050 1.00000
P4 P 0.94071 0.48050 0.87258 1.00000
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