BaPa2SnO8
Alexandria ALEXAlex-ID: agm004900532 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_356_spg65
BaPa2O6 SnO2
2023-01-07 10:27:32.057709
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004900532).
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 agm004900532
data_agm004900532
_cell_length_a 5.19524
_cell_length_b 5.19609
_cell_length_c 7.25000
_cell_angle_alpha 89.99835
_cell_angle_beta 89.99874
_cell_angle_gamma 87.22356
_cell_volume 195.48312
_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
Pa1 Pa 0.50000 0.49999 0.75689 1.00000
Pa2 Pa 0.50000 0.50001 0.24311 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
O1 O 0.20561 0.79451 0.20218 1.00000
O2 O 0.69279 0.69264 0.99999 1.00000
O3 O 0.79435 0.20546 0.20217 1.00000
O4 O 0.79439 0.20549 0.79782 1.00000
O5 O 0.30721 0.30736 0.00001 1.00000
O6 O 0.20565 0.79454 0.79783 1.00000
O7 O 0.66256 0.66221 0.50001 1.00000
O8 O 0.33744 0.33779 0.49999 1.00000
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