Pa3Si7Mo
Alexandria ALEXAlex-ID: agm005992083 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_168_spg63
PaSi2 Si2Mo Pa2Si4Mo3
2023-08-12 21:19:35.633183
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005992083).
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 agm005992083
data_agm005992083
_cell_length_a 4.02799
_cell_length_b 9.64586
_cell_length_c 10.58334
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.05166
_cell_volume 402.13601
_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 0.11078 0.22157 0.44475 1.00000
Pa2 Pa 0.88922 0.77843 0.55525 1.00000
Pa3 Pa 0.22946 0.45893 0.75000 1.00000
Pa4 Pa 0.77054 0.54107 0.25000 1.00000
Pa5 Pa 0.11078 0.22157 0.05525 1.00000
Pa6 Pa 0.88922 0.77843 0.94475 1.00000
Si1 Si 0.38187 0.76374 0.75000 1.00000
Si2 Si 0.61813 0.23626 0.25000 1.00000
Si3 Si 0.50281 0.00563 0.38100 1.00000
Si4 Si 0.49719 0.99437 0.61900 1.00000
Si5 Si 0.49719 0.99437 0.88100 1.00000
Si6 Si 0.50281 0.00563 0.11900 1.00000
Si7 Si 0.37697 0.75393 0.35856 1.00000
Si8 Si 0.62303 0.24607 0.64144 1.00000
Si9 Si 0.27073 0.54145 0.46242 1.00000
Si10 Si 0.72927 0.45855 0.53758 1.00000
Si11 Si 0.72927 0.45855 0.96242 1.00000
Si12 Si 0.27073 0.54145 0.03758 1.00000
Si13 Si 0.37697 0.75393 0.14144 1.00000
Si14 Si 0.62303 0.24607 0.85856 1.00000
Mo1 Mo 0.94569 0.89138 0.25000 1.00000
Mo2 Mo 0.05431 0.10862 0.75000 1.00000
