Ho5HgS4
Alexandria ALEXAlex-ID: agm006127449 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_503_spg12
HoHg HoS
2023-10-18 04:50:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006127449).
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 agm006127449
data_agm006127449
_cell_length_a 3.89599
_cell_length_b 6.91248
_cell_length_c 8.92684
_cell_angle_alpha 76.16759
_cell_angle_beta 77.39563
_cell_angle_gamma 73.63186
_cell_volume 221.01995
_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
Ho1 Ho 0.20326 0.90485 0.68863 1.00000
Ho2 Ho 0.79674 0.09515 0.31137 1.00000
Ho3 Ho 0.38848 0.33104 0.89199 1.00000
Ho4 Ho 0.00000 0.50000 0.50000 1.00000
Ho5 Ho 0.61152 0.66896 0.10801 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
S1 S 0.59810 0.20631 0.59748 1.00000
S2 S 0.20174 0.38658 0.20994 1.00000
S3 S 0.79826 0.61342 0.79006 1.00000
S4 S 0.40190 0.79369 0.40252 1.00000
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