BePtO
Alexandria ALEXAlex-ID: agm003045926 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_1511_spg160
Pt BeO
2023-03-28 09:11:40.107461
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003045926).
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 agm003045926
data_agm003045926
_cell_length_a 2.72162
_cell_length_b 2.72107
_cell_length_c 9.72093
_cell_angle_alpha 81.88707
_cell_angle_beta 82.01088
_cell_angle_gamma 59.99998
_cell_volume 61.52472
_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
Be1 Be 0.94442 0.68946 0.05168 1.00000
Be2 Be 0.68658 0.43750 0.81700 1.00000
Pt1 Pt 0.19337 0.94881 0.29038 1.00000
Pt2 Pt 0.44367 0.19797 0.54072 1.00000
O1 O 0.62868 0.37523 0.99685 1.00000
O2 O 0.36832 0.11996 0.77081 1.00000
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