Ba2BeP2
Alexandria ALEXAlex-ID: agm005961846 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_43_spg12
Ba(BeP)2 Ba3P2
2023-08-03 10:34:09.445484
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005961846).
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 agm005961846
data_agm005961846
_cell_length_a 3.98254
_cell_length_b 6.32948
_cell_length_c 11.23815
_cell_angle_alpha 81.04447
_cell_angle_beta 79.79397
_cell_angle_gamma 71.66315
_cell_volume 263.12730
_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 0.65942 0.30639 0.37476 1.00000
Ba2 Ba 0.91280 0.25715 0.91725 1.00000
Ba3 Ba 0.34058 0.69361 0.62524 1.00000
Ba4 Ba 0.08720 0.74285 0.08275 1.00000
Be1 Be 0.60073 0.09732 0.70122 1.00000
Be2 Be 0.39927 0.90268 0.29878 1.00000
P1 P 0.06902 0.23314 0.62882 1.00000
P2 P 0.65863 0.83497 0.84777 1.00000
P3 P 0.93098 0.76686 0.37118 1.00000
P4 P 0.34137 0.16503 0.15223 1.00000
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