BaPmO7
Alexandria ALEXAlex-ID: agm085777826 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_260_spg1
BaO4 PmO2 BaO10
2025-02-23 09:38:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm085777826).
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 agm085777826
data_agm085777826
_cell_length_a 4.05512
_cell_length_b 5.26435
_cell_length_c 7.51132
_cell_angle_alpha 77.14258
_cell_angle_beta 90.48220
_cell_angle_gamma 70.80880
_cell_volume 147.05963
_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 0.77912 0.37847 0.93124 1.00000
Pm1 Pm 0.14847 0.64929 0.43050 1.00000
O1 O 0.18470 0.56869 0.10961 1.00000
O2 O 0.47916 0.99003 0.03793 1.00000
O3 O 0.56486 0.82307 0.20160 1.00000
O4 O 0.10674 0.74942 0.93849 1.00000
O5 O 0.69465 0.56216 0.57992 1.00000
O6 O 0.89640 0.14405 0.32270 1.00000
O7 O 0.14592 0.13483 0.44802 1.00000
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