ErPa2O7
Alexandria ALEXAlex-ID: agm005839733 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_377_spg166
ErPaO4 Pa2O5 PaO6
2023-07-26 14:09:40.062478
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005839733).
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 agm005839733
data_agm005839733
_cell_length_a 3.87198
_cell_length_b 3.87198
_cell_length_c 10.63911
_cell_angle_alpha 79.51554
_cell_angle_beta 79.51554
_cell_angle_gamma 59.99994
_cell_volume 135.05089
_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
Er1 Er 0.50000 0.50000 0.50000 1.00000
Pa1 Pa 0.06955 0.06955 0.79135 1.00000
Pa2 Pa 0.93045 0.93045 0.20865 1.00000
O1 O 0.71895 0.71895 0.84316 1.00000
O2 O 0.57475 0.57475 0.27575 1.00000
O3 O 0.00000 0.00000 0.00000 1.00000
O4 O 0.28105 0.28105 0.15684 1.00000
O5 O 0.13996 0.13996 0.58013 1.00000
O6 O 0.86004 0.86004 0.41987 1.00000
O7 O 0.42525 0.42525 0.72425 1.00000
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