NaHgH2
Alexandria ALEXAlex-ID: agm005803719 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_4326_spg65
NaHg2 NaH7 NaH
2023-07-09 22:16:19.797720
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803719).
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 agm005803719
data_agm005803719
_cell_length_a 6.43497
_cell_length_b 3.49400
_cell_length_c 5.78033
_cell_angle_alpha 89.98191
_cell_angle_beta 89.99998
_cell_angle_gamma 90.00001
_cell_volume 129.96365
_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 0.75000 0.50018 0.74759 1.00000
Na2 Na 0.25000 0.49978 0.25245 1.00000
Hg1 Hg 0.75000 0.99989 0.24791 1.00000
Hg2 Hg 0.25000 0.00008 0.75213 1.00000
H1 H 0.98229 0.00015 0.75138 1.00000
H2 H 0.01771 0.99981 0.24865 1.00000
H3 H 0.48229 0.99981 0.24865 1.00000
H4 H 0.51771 0.00015 0.75138 1.00000
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