Ba3Sn2Hg9
Alexandria ALEXAlex-ID: agm005602715 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_138_spg71
BaSnHg3 BaSnHg BaHg4
2023-06-15 01:10:12.328782
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602715).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005602715
data_agm005602715
_cell_length_a 5.40049
_cell_length_b 9.63948
_cell_length_c 9.63948
_cell_angle_alpha 62.66089
_cell_angle_beta 73.73196
_cell_angle_gamma 73.73196
_cell_volume 421.10783
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.71489 0.28511 0.28511 1.00000
Ba3 Ba 0.28511 0.71489 0.71489 1.00000
Sn1 Sn 0.50000 0.33710 0.66290 1.00000
Sn2 Sn 0.50000 0.66290 0.33710 1.00000
Hg1 Hg 0.00000 0.50000 0.50000 1.00000
Hg2 Hg 0.65067 0.99442 0.70423 1.00000
Hg3 Hg 0.34933 0.00558 0.29577 1.00000
Hg4 Hg 0.65067 0.70423 0.99442 1.00000
Hg5 Hg 0.34933 0.29577 0.00558 1.00000
Hg6 Hg 0.85404 0.85482 0.43710 1.00000
Hg7 Hg 0.14596 0.14518 0.56290 1.00000
Hg8 Hg 0.85404 0.43710 0.85482 1.00000
Hg9 Hg 0.14596 0.56290 0.14518 1.00000
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