Na3H7Cl2
Alexandria ALEXAlex-ID: agm101869983 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_921_spg1
NaH7 NaCl
2025-05-16 12:18:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101869983).
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 agm101869983
data_agm101869983
_cell_length_a 4.90444
_cell_length_b 4.88491
_cell_length_c 8.55446
_cell_angle_alpha 79.94004
_cell_angle_beta 73.42141
_cell_angle_gamma 60.52223
_cell_volume 170.85356
_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 0.34610 0.42647 0.89165 1.00000
Na2 Na 0.83751 0.09133 0.23899 1.00000
Na3 Na 0.14585 0.17779 0.54428 1.00000
H1 H 0.59843 0.57260 0.61824 1.00000
H2 H 0.18109 0.60217 0.60710 1.00000
H3 H 0.49477 0.66278 0.37977 1.00000
H4 H 0.44154 0.81010 0.32477 1.00000
H5 H 0.59955 0.70892 0.65018 1.00000
H6 H 0.65026 0.18532 0.52128 1.00000
H7 H 0.01095 0.73985 0.61504 1.00000
Cl1 Cl 0.00566 0.10686 0.88875 1.00000
Cl2 Cl 0.18830 0.41581 0.21995 1.00000
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