Ba2P3
Alexandria ALEXAlex-ID: agm005508382 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_913_spg43
BaP2 Ba3P4
2023-03-20 12:24:07.758435
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508382).
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 agm005508382
data_agm005508382
_cell_length_a 9.78909
_cell_length_b 8.48035
_cell_length_c 6.65672
_cell_angle_alpha 79.58923
_cell_angle_beta 58.43478
_cell_angle_gamma 41.97600
_cell_volume 293.08517
_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 0.24394 0.84443 0.40213 1.00000
Ba2 Ba 0.50949 0.40213 0.84443 1.00000
Ba3 Ba 0.40557 0.00606 0.74051 1.00000
Ba4 Ba 0.84787 0.74051 0.00606 1.00000
P1 P 0.91279 0.39659 0.36524 1.00000
P2 P 0.32538 0.36524 0.39659 1.00000
P3 P 0.85341 0.33721 0.92462 1.00000
P4 P 0.88476 0.92462 0.33721 1.00000
P5 P 0.00840 0.99160 0.99160 1.00000
P6 P 0.25840 0.24160 0.24160 1.00000
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