NaLiAsH6
Alexandria ALEXAlex-ID: agm099213780 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_998_spg1
NaH7 AsH9 NaAs LiH
2025-05-28 21:17:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099213780).
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 agm099213780
data_agm099213780
_cell_length_a 8.93912
_cell_length_b 9.19928
_cell_length_c 6.07773
_cell_angle_alpha 96.25369
_cell_angle_beta 108.44214
_cell_angle_gamma 80.74532
_cell_volume 467.05329
_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
Na1 Na 0.67854 0.95781 0.33278 1.00000
Na2 Na 0.02183 0.96622 0.68858 1.00000
Na3 Na 0.66862 0.28193 0.87782 1.00000
Na4 Na 0.90722 0.56013 0.37930 1.00000
Li1 Li 0.48682 0.48248 0.18939 1.00000
Li2 Li 0.38917 0.19702 0.97099 1.00000
Li3 Li 0.34430 0.41545 0.59577 1.00000
Li4 Li 0.68544 0.27330 0.38606 1.00000
As1 As 0.63826 0.70590 0.67119 1.00000
As2 As 0.29719 0.12574 0.45742 1.00000
As3 As 0.19131 0.70837 0.10426 1.00000
As4 As 0.00702 0.35104 0.83659 1.00000
H1 H 0.06045 0.74877 0.22346 1.00000
H2 H 0.12349 0.20491 0.81940 1.00000
H3 H 0.26316 0.04994 0.83456 1.00000
H4 H 0.48518 0.82456 0.08318 1.00000
H5 H 0.70870 0.43200 0.22647 1.00000
H6 H 0.23650 0.71422 0.61804 1.00000
H7 H 0.71356 0.82211 0.85952 1.00000
H8 H 0.29210 0.11690 0.19552 1.00000
H9 H 0.43929 0.89544 0.02713 1.00000
H10 H 0.41423 0.38441 0.90464 1.00000
H11 H 0.27463 0.78430 0.66240 1.00000
H12 H 0.51218 0.38899 0.46679 1.00000
H13 H 0.60419 0.14445 0.12184 1.00000
H14 H 0.56905 0.64146 0.83601 1.00000
H15 H 0.79056 0.59426 0.73970 1.00000
H16 H 0.14729 0.48209 0.47074 1.00000
H17 H 0.38554 0.96707 0.48097 1.00000
H18 H 0.78490 0.13611 0.61704 1.00000
H19 H 0.14069 0.42153 0.02576 1.00000
H20 H 0.07169 0.68481 0.86235 1.00000
H21 H 0.19224 0.87150 0.06504 1.00000
H22 H 0.96019 0.28933 0.02971 1.00000
H23 H 0.13208 0.07488 0.38450 1.00000
H24 H 0.88238 0.80060 0.45506 1.00000
