MgP2(H4O5)2
Alexandria ALEXAlex-ID: agm005280717 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8D10_2_spg14
MgP2(H4O5)2
2024-10-05 11:50:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005280717).
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 agm005280717
data_agm005280717
_cell_length_a 5.34663
_cell_length_b 7.21591
_cell_length_c 10.03555
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 94.47401
_cell_volume 385.99926
_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 0.00000 0.00000 0.00000 1.00000
Mg2 Mg 0.50000 0.50000 0.50000 1.00000
P1 P 0.75585 0.66019 0.78469 1.00000
P2 P 0.25585 0.16019 0.71531 1.00000
P3 P 0.24415 0.33981 0.21531 1.00000
P4 P 0.74415 0.83981 0.28469 1.00000
H1 H 0.56757 0.16512 0.92421 1.00000
H2 H 0.06757 0.66512 0.57579 1.00000
H3 H 0.43243 0.83488 0.07579 1.00000
H4 H 0.93243 0.33488 0.42421 1.00000
H5 H 0.68365 0.26882 0.04909 1.00000
H6 H 0.18365 0.76882 0.45091 1.00000
H7 H 0.31635 0.73118 0.95091 1.00000
H8 H 0.81635 0.23118 0.54909 1.00000
H9 H 0.84678 0.39840 0.89038 1.00000
H10 H 0.34678 0.89840 0.60962 1.00000
H11 H 0.15322 0.60160 0.10962 1.00000
H12 H 0.65322 0.10160 0.39038 1.00000
H13 H 0.38871 0.50772 0.77775 1.00000
H14 H 0.88871 0.00772 0.72225 1.00000
H15 H 0.61129 0.49228 0.22225 1.00000
H16 H 0.11129 0.99228 0.27775 1.00000
O1 O 0.73431 0.20559 0.96596 1.00000
O2 O 0.23431 0.70559 0.53404 1.00000
O3 O 0.26569 0.79441 0.03404 1.00000
O4 O 0.76569 0.29441 0.46596 1.00000
O5 O 0.84392 0.85422 0.83423 1.00000
O6 O 0.34392 0.35422 0.66577 1.00000
O7 O 0.15608 0.14578 0.16577 1.00000
O8 O 0.65608 0.64578 0.33423 1.00000
O9 O 0.76612 0.63634 0.63360 1.00000
O10 O 0.26612 0.13634 0.86640 1.00000
O11 O 0.23388 0.36366 0.36640 1.00000
O12 O 0.73388 0.86366 0.13360 1.00000
O13 O 0.92536 0.52125 0.85633 1.00000
O14 O 0.42536 0.02125 0.64367 1.00000
O15 O 0.07464 0.47875 0.14367 1.00000
O16 O 0.57464 0.97875 0.35633 1.00000
O17 O 0.47349 0.61412 0.83297 1.00000
O18 O 0.97349 0.11412 0.66703 1.00000
O19 O 0.52651 0.38588 0.16703 1.00000
O20 O 0.02651 0.88588 0.33297 1.00000
