Pa2Be2O7
Alexandria ALEXAlex-ID: agm005571237 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_6_spg12
Pa2O5 BeO
2023-06-03 23:21:15.900765
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005571237).
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 agm005571237
data_agm005571237
_cell_length_a 5.50961
_cell_length_b 4.56151
_cell_length_c 5.50961
_cell_angle_alpha 97.34760
_cell_angle_beta 79.64347
_cell_angle_gamma 82.65240
_cell_volume 133.46856
_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
Pa1 Pa 0.70836 0.50000 0.70836 1.00000
Pa2 Pa 0.29164 0.50000 0.29164 1.00000
Be1 Be 0.20684 0.06419 0.79316 1.00000
Be2 Be 0.79316 0.93581 0.20684 1.00000
O1 O 0.41024 0.27111 0.90751 1.00000
O2 O 0.90751 0.72889 0.41024 1.00000
O3 O 0.58976 0.72889 0.09249 1.00000
O4 O 0.09249 0.27111 0.58976 1.00000
O5 O 0.61574 0.24156 0.38427 1.00000
O6 O 1.00000 0.00000 1.00000 1.00000
O7 O 0.38427 0.75844 0.61574 1.00000
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