Pa(GaTc)2
Alexandria ALEXAlex-ID: agm003394516 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_392_spg70
PaGa2Tc GaTc2 PaGaTc
2022-02-10 12:29:50.499710
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003394516).
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
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# CIF generated by HEAS from Alexandria entry agm003394516
data_agm003394516
_cell_length_a 4.91333
_cell_length_b 6.06810
_cell_length_c 7.87329
_cell_angle_alpha 79.22859
_cell_angle_beta 62.57141
_cell_angle_gamma 66.10010
_cell_volume 190.48553
_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 0.86642 0.76672 0.24955 1.00000
Pa2 Pa 0.13358 0.23328 0.75045 1.00000
Ga1 Ga 0.57708 0.34342 0.25064 1.00000
Ga2 Ga 0.81523 0.87055 0.75031 1.00000
Ga3 Ga 0.18476 0.12945 0.24969 1.00000
Ga4 Ga 0.42291 0.65658 0.74936 1.00000
Tc1 Tc 0.43851 0.73498 0.05526 1.00000
Tc2 Tc 0.67402 0.26457 0.55552 1.00000
Tc3 Tc 0.56149 0.26502 0.94474 1.00000
Tc4 Tc 0.32597 0.73543 0.44449 1.00000
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