Hg3(PtSe)2
Alexandria ALEXAlex-ID: agm009784451 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_569_spg12
Pt5Se4 Hg4Pt HgPt2Se3
2024-04-06 15:02:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009784451).
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 agm009784451
data_agm009784451
_cell_length_a 3.81859
_cell_length_b 3.81385
_cell_length_c 13.50559
_cell_angle_alpha 90.13240
_cell_angle_beta 82.05059
_cell_angle_gamma 60.21747
_cell_volume 168.49161
_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
Hg1 Hg 0.50000 0.00000 0.00000 1.00000
Hg2 Hg 0.22712 0.13761 0.41080 1.00000
Hg3 Hg 0.77288 0.86239 0.58920 1.00000
Pt1 Pt 0.91964 0.29042 0.87020 1.00000
Pt2 Pt 0.08036 0.70958 0.12980 1.00000
Se1 Se 0.68960 0.40473 0.21614 1.00000
Se2 Se 0.31040 0.59527 0.78386 1.00000
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