Ca3(InPb2)2
Alexandria ALEXAlex-ID: agm005665935 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_670_spg12
CaPb3 CaIn2 CaPb
2023-06-26 19:21:51.162781
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005665935).
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 agm005665935
data_agm005665935
_cell_length_a 4.84255
_cell_length_b 7.33350
_cell_length_c 8.59495
_cell_angle_alpha 111.84052
_cell_angle_beta 106.45247
_cell_angle_gamma 89.96076
_cell_volume 269.83685
_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
Ca1 Ca 0.12330 0.63988 0.24627 1.00000
Ca2 Ca 0.87670 0.36012 0.75373 1.00000
Ca3 Ca 0.00000 0.00000 0.00000 1.00000
In1 In 0.66555 0.99849 0.33008 1.00000
In2 In 0.33445 0.00151 0.66992 1.00000
Pb1 Pb 0.47262 0.68422 0.94496 1.00000
Pb2 Pb 0.21983 0.29005 0.43981 1.00000
Pb3 Pb 0.52738 0.31578 0.05504 1.00000
Pb4 Pb 0.78017 0.70995 0.56019 1.00000
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