In12GaPb6
Alexandria ALEXAlex-ID: agm006111571 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_35_spg148
In Ga Pb
2023-08-25 19:47:05.672287
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111571).
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 agm006111571
data_agm006111571
_cell_length_a 8.55434
_cell_length_b 8.55434
_cell_length_c 8.55434
_cell_angle_alpha 103.54902
_cell_angle_beta 103.54904
_cell_angle_gamma 103.54903
_cell_volume 563.25054
_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
In1 In 0.50017 0.19452 0.59695 1.00000
In2 In 0.19452 0.59695 0.50017 1.00000
In3 In 0.59695 0.50017 0.19452 1.00000
In4 In 0.49983 0.80548 0.40305 1.00000
In5 In 0.80548 0.40305 0.49983 1.00000
In6 In 0.40305 0.49983 0.80548 1.00000
In7 In 0.26324 0.11599 0.81723 1.00000
In8 In 0.18277 0.73676 0.88401 1.00000
In9 In 0.88401 0.18277 0.73676 1.00000
In10 In 0.73676 0.88401 0.18277 1.00000
In11 In 0.81723 0.26324 0.11599 1.00000
In12 In 0.11599 0.81723 0.26324 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.09155 0.19525 0.43674 1.00000
Pb2 Pb 0.80475 0.56326 0.90845 1.00000
Pb3 Pb 0.56326 0.90845 0.80475 1.00000
Pb4 Pb 0.90845 0.80475 0.56326 1.00000
Pb5 Pb 0.19525 0.43674 0.09155 1.00000
Pb6 Pb 0.43674 0.09155 0.19525 1.00000
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