Pa3Si8Tc3
Alexandria ALEXAlex-ID: agm003375889 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C8_26_spg71
Pa2Si5Tc3 PaSi2 Si7Tc4
2022-02-09 00:28:20.569949
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003375889).
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 agm003375889
data_agm003375889
_cell_length_a 4.15045
_cell_length_b 7.81254
_cell_length_c 7.81254
_cell_angle_alpha 79.07762
_cell_angle_beta 74.59574
_cell_angle_gamma 74.59574
_cell_volume 233.51661
_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 0.50000 0.50000 0.50000 1.00000
Pa2 Pa 0.81979 0.18021 0.18021 1.00000
Pa3 Pa 0.18021 0.81979 0.81979 1.00000
Si1 Si 0.62592 0.09353 0.65462 1.00000
Si2 Si 0.37408 0.90647 0.34538 1.00000
Si3 Si 0.62592 0.65462 0.09353 1.00000
Si4 Si 0.37408 0.34538 0.90647 1.00000
Si5 Si 0.83562 0.79390 0.53485 1.00000
Si6 Si 0.16438 0.20610 0.46515 1.00000
Si7 Si 0.83562 0.53485 0.79390 1.00000
Si8 Si 0.16438 0.46515 0.20610 1.00000
Tc1 Tc 0.50000 0.00000 0.00000 1.00000
Tc2 Tc 0.00000 0.78549 0.21451 1.00000
Tc3 Tc 0.00000 0.21451 0.78549 1.00000
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