K2P3Pb2
Alexandria ALEXAlex-ID: agm005517596 · Space group: I2_13 (#199)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_894_spg199
K2P3 Pb
2023-06-18 21:20:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005517596).
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 agm005517596
data_agm005517596
_cell_length_a 9.21734
_cell_length_b 9.21734
_cell_length_c 9.21734
_cell_angle_alpha 109.47118
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 602.83006
_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
Pb1 Pb 0.59090 0.59090 0.59090 1.00000
Pb2 Pb 0.00000 0.50000 0.90910 1.00000
Pb3 Pb 0.90910 0.00000 0.50000 1.00000
Pb4 Pb 0.50000 0.90910 0.00000 1.00000
P1 P 0.42238 0.75000 0.67238 1.00000
P2 P 0.07762 0.25000 0.82762 1.00000
P3 P 0.75000 0.67238 0.42238 1.00000
P4 P 0.25000 0.82762 0.07762 1.00000
P5 P 0.67238 0.42238 0.75000 1.00000
P6 P 0.82762 0.07762 0.25000 1.00000
K1 K 0.99571 0.99571 0.99571 1.00000
K2 K 1.00000 0.50000 0.50429 1.00000
K3 K 0.50429 0.00000 0.50000 1.00000
K4 K 0.50000 0.50429 1.00000 1.00000
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