BaPr2RuO8
Alexandria ALEXAlex-ID: agm004899666 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_384_spg10
BaRuO4 PrO2
2023-01-06 02:29:24.017969
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004899666).
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 agm004899666
data_agm004899666
_cell_length_a 5.38861
_cell_length_b 4.36690
_cell_length_c 7.28927
_cell_angle_alpha 72.21283
_cell_angle_beta 90.01018
_cell_angle_gamma 90.01026
_cell_volume 163.32817
_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 0.00000 0.00000 0.50000 1.00000
Pr1 Pr 0.49970 0.36493 0.80085 1.00000
Pr2 Pr 0.50030 0.63507 0.19915 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
O1 O 0.99950 0.64519 0.24316 1.00000
O2 O 0.73583 0.81417 0.88738 1.00000
O3 O 0.73428 0.18525 0.11213 1.00000
O4 O 0.00050 0.35481 0.75684 1.00000
O5 O 0.26417 0.18583 0.11262 1.00000
O6 O 0.26572 0.81475 0.88787 1.00000
O7 O 0.49992 0.82996 0.49947 1.00000
O8 O 0.50008 0.17004 0.50053 1.00000
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