Mg3Pa2O8
Alexandria ALEXAlex-ID: agm005598331 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C8_161_spg12
MgPa2O6 MgO
2023-06-16 03:41:10.579077
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005598331).
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 agm005598331
data_agm005598331
_cell_length_a 5.00800
_cell_length_b 6.48490
_cell_length_c 6.48490
_cell_angle_alpha 64.02164
_cell_angle_beta 71.96225
_cell_angle_gamma 71.96226
_cell_volume 176.25164
_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
Mg1 Mg 0.50000 0.00000 0.00000 1.00000
Mg2 Mg 0.00000 0.25496 0.74504 1.00000
Mg3 Mg 1.00000 0.74504 0.25496 1.00000
Pa1 Pa 0.89673 0.26846 0.26846 1.00000
Pa2 Pa 0.10327 0.73154 0.73154 1.00000
O1 O 0.83367 0.62491 0.62491 1.00000
O2 O 0.16633 0.37509 0.37509 1.00000
O3 O 0.75593 0.11080 0.11080 1.00000
O4 O 0.24407 0.88920 0.88920 1.00000
O5 O 0.78473 0.66079 0.08409 1.00000
O6 O 0.78473 0.08409 0.66079 1.00000
O7 O 0.21527 0.91591 0.33921 1.00000
O8 O 0.21527 0.33921 0.91591 1.00000
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