Li2H7S
Alexandria ALEXAlex-ID: agm006199591 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1398_spg1
Li2S H2
2024-02-06 19:05:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199591).
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
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# CIF generated by HEAS from Alexandria entry agm006199591
data_agm006199591
_cell_length_a 4.32931
_cell_length_b 4.69181
_cell_length_c 6.08900
_cell_angle_alpha 91.29007
_cell_angle_beta 70.13724
_cell_angle_gamma 123.81387
_cell_volume 94.42654
_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
H1 H 0.98512 0.10976 0.49285 1.00000
H2 H 0.58080 0.46296 0.68188 1.00000
H3 H 0.70190 0.43458 0.57134 1.00000
H4 H 0.02521 0.05589 0.04950 1.00000
H5 H 0.46007 0.90732 0.42007 1.00000
H6 H 0.07796 0.16666 0.58458 1.00000
H7 H 0.34362 0.75735 0.52762 1.00000
S1 S 0.01790 0.47662 0.04930 1.00000
Li1 Li 0.51482 0.08842 0.90122 1.00000
Li2 Li 0.52500 0.59783 0.18980 1.00000
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