BaHg2Pt
Alexandria ALEXAlex-ID: agm005690910 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
BaHg2Pt
2023-07-11 20:33:26.760551
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690910).
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 agm005690910
data_agm005690910
_cell_length_a 6.07101
_cell_length_b 8.27688
_cell_length_c 17.11425
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 859.97416
_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 0.46664 0.25000 0.13935 1.00000
Ba2 Ba 0.96664 0.75000 0.36065 1.00000
Ba3 Ba 0.53336 0.75000 0.86065 1.00000
Ba4 Ba 0.03336 0.25000 0.63935 1.00000
Ba5 Ba 0.74270 0.25000 0.39798 1.00000
Ba6 Ba 0.24270 0.75000 0.10202 1.00000
Ba7 Ba 0.25730 0.75000 0.60202 1.00000
Ba8 Ba 0.75730 0.25000 0.89798 1.00000
Hg1 Hg 0.96093 0.05089 0.21241 1.00000
Hg2 Hg 0.46093 0.94911 0.28759 1.00000
Hg3 Hg 0.03907 0.55089 0.78759 1.00000
Hg4 Hg 0.53907 0.44911 0.71241 1.00000
Hg5 Hg 0.03907 0.94911 0.78759 1.00000
Hg6 Hg 0.53907 0.05089 0.71241 1.00000
Hg7 Hg 0.96093 0.44911 0.21241 1.00000
Hg8 Hg 0.46093 0.55089 0.28759 1.00000
Hg9 Hg 0.74952 0.55709 0.03800 1.00000
Hg10 Hg 0.24952 0.44291 0.46200 1.00000
Hg11 Hg 0.25048 0.05709 0.96200 1.00000
Hg12 Hg 0.75048 0.94291 0.53800 1.00000
Hg13 Hg 0.25048 0.44291 0.96200 1.00000
Hg14 Hg 0.75048 0.55709 0.53800 1.00000
Hg15 Hg 0.74952 0.94291 0.03800 1.00000
Hg16 Hg 0.24952 0.05709 0.46200 1.00000
Pt1 Pt 0.22691 0.25000 0.31438 1.00000
Pt2 Pt 0.72691 0.75000 0.18562 1.00000
Pt3 Pt 0.77309 0.75000 0.68562 1.00000
Pt4 Pt 0.27309 0.25000 0.81438 1.00000
Pt5 Pt 0.98159 0.25000 0.07172 1.00000
Pt6 Pt 0.48159 0.75000 0.42828 1.00000
Pt7 Pt 0.01841 0.75000 0.92828 1.00000
Pt8 Pt 0.51841 0.25000 0.57172 1.00000
