BaPa2AgO7
Alexandria ALEXAlex-ID: agm004873379 · Space group: I-4m2 (#119)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D7_238_spg119
BaPa2O6 AgO
2022-07-01 08:12:59.000824
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004873379).
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 agm004873379
data_agm004873379
_cell_length_a 4.35575
_cell_length_b 4.35575
_cell_length_c 10.20916
_cell_angle_alpha 102.31732
_cell_angle_beta 102.31732
_cell_angle_gamma 90.00000
_cell_volume 184.66934
_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 0.50000 0.50000 0.00000 1.00000
Pa1 Pa 0.88391 0.88391 0.76782 1.00000
Pa2 Pa 0.11609 0.11609 0.23218 1.00000
Ag1 Ag 0.25000 0.75000 0.50000 1.00000
O1 O 0.10219 0.60219 0.20439 1.00000
O2 O 0.00000 0.00000 0.00000 1.00000
O3 O 0.39781 0.89781 0.79561 1.00000
O4 O 0.77470 0.77470 0.54941 1.00000
O5 O 0.59799 0.09799 0.19598 1.00000
O6 O 0.22530 0.22530 0.45059 1.00000
O7 O 0.90201 0.40201 0.80402 1.00000
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