Mg2H3F
Alexandria ALEXAlex-ID: agm090154887 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_6971_spg1
MgH2 MgF2
2025-05-26 21:02:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090154887).
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 agm090154887
data_agm090154887
_cell_length_a 5.67413
_cell_length_b 7.20556
_cell_length_c 7.57817
_cell_angle_alpha 77.46499
_cell_angle_beta 70.87368
_cell_angle_gamma 75.60189
_cell_volume 280.40983
_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 0.58634 0.33954 0.76134 1.00000
Mg2 Mg 0.19531 0.76524 0.58765 1.00000
Mg3 Mg 0.20155 0.26776 0.59336 1.00000
Mg4 Mg 0.85608 0.62173 0.35956 1.00000
Mg5 Mg 0.54149 0.83195 0.80292 1.00000
Mg6 Mg 0.65072 0.36491 0.13884 1.00000
Mg7 Mg 0.17146 0.14524 0.19878 1.00000
Mg8 Mg 0.96206 0.93235 0.97817 1.00000
H1 H 0.85924 0.86230 0.76528 1.00000
H2 H 0.45594 0.24391 0.03107 1.00000
H3 H 0.94395 0.40480 0.19881 1.00000
H4 H 0.23173 0.79703 0.81161 1.00000
H5 H 0.93596 0.18399 0.82402 1.00000
H6 H 0.78088 0.75584 0.14096 1.00000
H7 H 0.56502 0.73957 0.53863 1.00000
H8 H 0.48982 0.12640 0.68548 1.00000
H9 H 0.09389 0.72613 0.39641 1.00000
H10 H 0.86712 0.39979 0.55020 1.00000
H11 H 0.26827 0.47654 0.69586 1.00000
H12 H 0.38015 0.38765 0.34993 1.00000
F1 F 0.30107 0.93280 0.04383 1.00000
F2 F 0.84207 0.09870 0.18865 1.00000
F3 F 0.62603 0.54205 0.90216 1.00000
F4 F 0.19384 0.05379 0.45649 1.00000
