MnHg3
Alexandria ALEXAlex-ID: agm005495329 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_6_spg139
Hg Mn
2023-03-19 02:25:45.136735
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005495329).
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 agm005495329
data_agm005495329
_cell_length_a 9.37011
_cell_length_b 9.37011
_cell_length_c 9.37011
_cell_angle_alpha 152.84841
_cell_angle_beta 152.84841
_cell_angle_gamma 38.77562
_cell_volume 171.03455
_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
Mn1 Mn 0.37636 0.37636 0.00000 1.00000
Mn2 Mn 0.62364 0.62364 0.00000 1.00000
Hg1 Hg 0.50000 0.00000 0.50000 1.00000
Hg2 Hg 0.12642 0.12642 0.00000 1.00000
Hg3 Hg 0.87358 0.87358 0.00000 1.00000
Hg4 Hg 0.75000 0.25000 0.50000 1.00000
Hg5 Hg 0.25000 0.75000 0.50000 1.00000
Hg6 Hg 0.00000 0.50000 0.50000 1.00000
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