Pa3Sb2As
Alexandria ALEXAlex-ID: agm005759078 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
Pa3Sb Pa3Sb4 PaAs
2023-08-07 05:12:37.767877
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759078).
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 agm005759078
data_agm005759078
_cell_length_a 7.37919
_cell_length_b 7.43204
_cell_length_c 7.37118
_cell_angle_alpha 80.48592
_cell_angle_beta 59.96407
_cell_angle_gamma 70.71778
_cell_volume 330.33457
_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
Pa1 Pa 0.57182 0.23545 0.34864 1.00000
Pa2 Pa 0.72389 0.77547 1.00000 1.00000
Pa3 Pa 0.42818 0.76455 0.65136 1.00000
Pa4 Pa 0.07954 0.76455 0.34864 1.00000
Pa5 Pa 0.92046 0.23545 0.65136 1.00000
Pa6 Pa 0.27611 0.22453 0.00000 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.50000 0.50000 0.00000 1.00000
Sb3 Sb 0.84272 0.50000 0.31457 1.00000
Sb4 Sb 0.15728 0.50000 0.68543 1.00000
As1 As 0.33038 0.00000 0.33923 1.00000
As2 As 0.66962 1.00000 0.66077 1.00000
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