NaHg3Sb5
Alexandria ALEXAlex-ID: agm072807482 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_351_spg8
NaHgSb Sb Hg
2024-09-24 17:20:48.429456
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072807482).
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 agm072807482
data_agm072807482
_cell_length_a 6.12963
_cell_length_b 6.85842
_cell_length_c 8.71940
_cell_angle_alpha 77.81744
_cell_angle_beta 115.81158
_cell_angle_gamma 120.09781
_cell_volume 285.48384
_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 0.11507 0.91721 0.13520 1.00000
Hg1 Hg 0.33000 0.90156 0.87242 1.00000
Hg2 Hg 0.15233 0.67644 0.51789 1.00000
Hg3 Hg 0.65963 0.15054 0.45105 1.00000
Sb1 Sb 0.56310 0.42581 0.02054 1.00000
Sb2 Sb 0.73675 0.63101 0.73490 1.00000
Sb3 Sb 0.04675 0.33896 0.20912 1.00000
Sb4 Sb 0.83560 0.23932 0.83675 1.00000
Sb5 Sb 0.56081 0.71924 0.22190 1.00000
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