BaPr2BeO5
Alexandria ALEXAlex-ID: agm018908131 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_757_spg14
BaPr2BeO5
2024-08-25 13:22:17.174110
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018908131).
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 agm018908131
data_agm018908131
_cell_length_a 6.80284
_cell_length_b 7.50309
_cell_length_c 9.90568
_cell_angle_alpha 89.23891
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 505.56418
_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 0.58187 0.02029 0.17293 1.00000
Ba2 Ba 0.91813 0.02029 0.67293 1.00000
Ba3 Ba 0.08187 0.97971 0.32707 1.00000
Ba4 Ba 0.41813 0.97971 0.82707 1.00000
Pr1 Pr 0.40864 0.25574 0.52144 1.00000
Pr2 Pr 0.41765 0.52135 0.82404 1.00000
Pr3 Pr 0.91765 0.47865 0.67596 1.00000
Pr4 Pr 0.58235 0.47865 0.17596 1.00000
Pr5 Pr 0.08235 0.52135 0.32404 1.00000
Pr6 Pr 0.09136 0.25574 0.02144 1.00000
Pr7 Pr 0.59136 0.74426 0.47856 1.00000
Pr8 Pr 0.90864 0.74426 0.97856 1.00000
Be1 Be 0.80723 0.26041 0.40309 1.00000
Be2 Be 0.30723 0.73959 0.09691 1.00000
Be3 Be 0.19277 0.73959 0.59691 1.00000
Be4 Be 0.69277 0.26041 0.90309 1.00000
O1 O 0.36873 0.72165 0.26766 1.00000
O2 O 0.01722 0.27882 0.48986 1.00000
O3 O 0.51722 0.72118 0.01014 1.00000
O4 O 0.98278 0.72118 0.51014 1.00000
O5 O 0.48278 0.27882 0.98986 1.00000
O6 O 0.63127 0.27835 0.73234 1.00000
O7 O 0.13127 0.72165 0.76766 1.00000
O8 O 0.80714 0.06917 0.93782 1.00000
O9 O 0.86873 0.27835 0.23234 1.00000
O10 O 0.16573 0.28368 0.78403 1.00000
O11 O 0.66573 0.71632 0.71597 1.00000
O12 O 0.83427 0.71632 0.21597 1.00000
O13 O 0.19286 0.93083 0.06218 1.00000
O14 O 0.69286 0.06917 0.43782 1.00000
O15 O 0.81965 0.44032 0.93443 1.00000
O16 O 0.30714 0.93083 0.56218 1.00000
O17 O 0.68035 0.44032 0.43443 1.00000
O18 O 0.31965 0.55968 0.56557 1.00000
O19 O 0.18035 0.55968 0.06557 1.00000
O20 O 0.33427 0.28368 0.28403 1.00000
