Mg3H6SeO3
Alexandria ALEXAlex-ID: agm005256547 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D6_29_spg1
H4O MgSe MgO H2
2023-05-06 14:47:24.259752
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005256547).
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 agm005256547
data_agm005256547
_cell_length_a 3.69830
_cell_length_b 5.69244
_cell_length_c 7.71415
_cell_angle_alpha 93.48492
_cell_angle_beta 74.78948
_cell_angle_gamma 89.24226
_cell_volume 156.35030
_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 0.92896 0.05824 0.57295 1.00000
Mg2 Mg 0.76814 0.54686 0.88178 1.00000
Mg3 Mg 0.17540 0.02465 0.03734 1.00000
H1 H 0.78307 0.21295 0.32386 1.00000
H2 H 0.44487 0.46990 0.32193 1.00000
H3 H 0.13744 0.45087 0.12444 1.00000
H4 H 0.60835 0.83011 0.19518 1.00000
H5 H 0.87506 0.34439 0.68368 1.00000
H6 H 0.45179 0.54250 0.40720 1.00000
Se1 Se 0.36134 0.81854 0.70181 1.00000
O1 O 0.19784 0.38706 0.99940 1.00000
O2 O 0.65479 0.84629 0.06574 1.00000
O3 O 0.98468 0.09592 0.31296 1.00000
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