Li5Mg2As3H2
Alexandria ALEXAlex-ID: agm006428016 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D5_12_spg139
LiH LiMgAs Li3As AsH9
2024-02-26 23:52:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006428016).
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 agm006428016
data_agm006428016
_cell_length_a 11.56401
_cell_length_b 11.56401
_cell_length_c 11.56401
_cell_angle_alpha 160.66493
_cell_angle_beta 160.66493
_cell_angle_gamma 27.47690
_cell_volume 169.44956
_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
Li1 Li 0.59179 0.09179 0.50000 1.00000
Li2 Li 0.40821 0.90821 0.50000 1.00000
Li3 Li 0.09179 0.59179 0.50000 1.00000
Li4 Li 0.90821 0.40821 0.50000 1.00000
Li5 Li 0.50000 0.50000 0.00000 1.00000
Mg1 Mg 0.69910 0.69910 0.00000 1.00000
Mg2 Mg 0.30090 0.30090 0.00000 1.00000
As1 As 0.18018 0.18018 0.00000 1.00000
As2 As 0.81982 0.81982 0.00000 1.00000
As3 As 0.00000 0.00000 0.00000 1.00000
H1 H 0.40578 0.40578 0.00000 1.00000
H2 H 0.59422 0.59422 0.00000 1.00000
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