LiAs3(Pt6Pb)2
Alexandria ALEXAlex-ID: agm004495656 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_101_spg166
LiPt3 As2Pt Pt PtPb
2022-06-20 06:35:25.943071
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004495656).
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 agm004495656
data_agm004495656
_cell_length_a 7.63225
_cell_length_b 7.63225
_cell_length_c 7.63225
_cell_angle_alpha 65.43580
_cell_angle_beta 65.43580
_cell_angle_gamma 65.43580
_cell_volume 351.54368
_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
Li1 Li 0.00000 0.00000 0.00000 1.00000
As1 As 0.50000 0.00000 0.00000 1.00000
As2 As 0.00000 0.50000 0.00000 1.00000
As3 As 0.00000 0.00000 0.50000 1.00000
Pt1 Pt 0.37045 0.37045 0.88250 1.00000
Pt2 Pt 0.86189 0.86189 0.37363 1.00000
Pt3 Pt 0.37363 0.86189 0.86189 1.00000
Pt4 Pt 0.88250 0.37045 0.37045 1.00000
Pt5 Pt 0.86189 0.37363 0.86189 1.00000
Pt6 Pt 0.37045 0.88250 0.37045 1.00000
Pt7 Pt 0.62955 0.62955 0.11750 1.00000
Pt8 Pt 0.13811 0.13811 0.62637 1.00000
Pt9 Pt 0.62637 0.13811 0.13811 1.00000
Pt10 Pt 0.11750 0.62955 0.62955 1.00000
Pt11 Pt 0.13811 0.62637 0.13811 1.00000
Pt12 Pt 0.62955 0.11750 0.62955 1.00000
Pb1 Pb 0.61620 0.61620 0.61620 1.00000
Pb2 Pb 0.38380 0.38380 0.38380 1.00000
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