LiH4CSNO2
Alexandria ALEXAlex-ID: agm005265379 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE2F4_4_spg62
H8SN2 H6C(NO)2 H2O Li2CO3 H8S5N2 C
2024-10-05 01:42:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005265379).
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 agm005265379
data_agm005265379
_cell_length_a 5.90084
_cell_length_b 8.09884
_cell_length_c 9.81415
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 469.01774
_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 0.61291 0.25000 0.21187 1.00000
Li2 Li 0.11291 0.25000 0.28813 1.00000
Li3 Li 0.38709 0.75000 0.78813 1.00000
Li4 Li 0.88709 0.75000 0.71187 1.00000
H1 H 0.18561 0.55540 0.59254 1.00000
H2 H 0.68561 0.94460 0.90746 1.00000
H3 H 0.81439 0.05540 0.40746 1.00000
H4 H 0.31439 0.44460 0.09254 1.00000
H5 H 0.81439 0.44460 0.40746 1.00000
H6 H 0.31439 0.05540 0.09254 1.00000
H7 H 0.18561 0.94460 0.59254 1.00000
H8 H 0.68561 0.55540 0.90746 1.00000
H9 H 0.15529 0.47257 0.73656 1.00000
H10 H 0.65529 0.02743 0.76344 1.00000
H11 H 0.84471 0.97257 0.26344 1.00000
H12 H 0.34471 0.52743 0.23656 1.00000
H13 H 0.84471 0.52743 0.26344 1.00000
H14 H 0.34471 0.97257 0.23656 1.00000
H15 H 0.15529 0.02743 0.73656 1.00000
H16 H 0.65529 0.47257 0.76344 1.00000
C1 C 0.95519 0.25000 0.96367 1.00000
C2 C 0.45519 0.25000 0.53633 1.00000
C3 C 0.04481 0.75000 0.03633 1.00000
C4 C 0.54481 0.75000 0.46367 1.00000
S1 S 0.19217 0.25000 0.87603 1.00000
S2 S 0.69217 0.25000 0.62397 1.00000
S3 S 0.80783 0.75000 0.12397 1.00000
S4 S 0.30783 0.75000 0.37603 1.00000
N1 N 0.78828 0.25000 0.03073 1.00000
N2 N 0.28828 0.25000 0.46927 1.00000
N3 N 0.21172 0.75000 0.96927 1.00000
N4 N 0.71172 0.75000 0.53073 1.00000
O1 O 0.15951 0.58020 0.68884 1.00000
O2 O 0.65951 0.91980 0.81116 1.00000
O3 O 0.84049 0.08020 0.31116 1.00000
O4 O 0.34049 0.41980 0.18884 1.00000
O5 O 0.84049 0.41980 0.31116 1.00000
O6 O 0.34049 0.08020 0.18884 1.00000
O7 O 0.15951 0.91980 0.68884 1.00000
O8 O 0.65951 0.58020 0.81116 1.00000
