LiCa4Pa3As8
Alexandria ALEXAlex-ID: agm004735355 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Ca2PaAs3 Pa3As4 PaAs2 Li3As
2023-02-04 16:48:11.348996
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004735355).
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 agm004735355
data_agm004735355
_cell_length_a 8.39113
_cell_length_b 8.31451
_cell_length_c 8.39156
_cell_angle_alpha 120.30600
_cell_angle_beta 119.99828
_cell_angle_gamma 90.00000
_cell_volume 412.07095
_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 0.50000 0.00000 1.00000
Ca1 Ca 0.50000 0.00000 0.00000 1.00000
Ca2 Ca 0.50000 0.00000 0.50000 1.00000
Ca3 Ca 0.00000 0.00000 0.00000 1.00000
Ca4 Ca 0.00000 0.00000 0.50000 1.00000
Pa1 Pa 0.50000 0.50000 0.00000 1.00000
Pa2 Pa 0.50000 0.50000 0.50000 1.00000
Pa3 Pa 0.00000 0.50000 0.50000 1.00000
As1 As 0.24627 0.72524 0.97896 1.00000
As2 As 0.24633 0.72530 0.49265 1.00000
As3 As 0.25507 0.26520 0.51014 1.00000
As4 As 0.73269 0.72524 0.97896 1.00000
As5 As 0.26731 0.27476 0.02104 1.00000
As6 As 0.74493 0.73480 0.48986 1.00000
As7 As 0.75367 0.27470 0.50735 1.00000
As8 As 0.75373 0.27476 0.02104 1.00000
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