MgHgS2
Alexandria ALEXAlex-ID: agm003100930 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_1272_spg8
HgS MgS
2015-06-18 20:34:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003100930).
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 agm003100930
data_agm003100930
_cell_length_a 7.10689
_cell_length_b 7.16688
_cell_length_c 4.14767
_cell_angle_alpha 73.18196
_cell_angle_beta 89.98248
_cell_angle_gamma 99.82254
_cell_volume 198.98175
_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
Mg1 Mg 0.54952 0.30799 0.11726 1.00000
Mg2 Mg 0.30001 0.81601 0.86293 1.00000
S1 S 0.72346 0.42164 0.56029 1.00000
S2 S 0.99109 0.93155 0.80491 1.00000
S3 S 0.46899 0.94302 0.29934 1.00000
S4 S 0.25495 0.45175 0.04487 1.00000
Hg1 Hg 0.05590 0.31521 0.61306 1.00000
Hg2 Hg 0.78608 0.80615 0.36765 1.00000
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