Pa2GaC
Alexandria ALEXAlex-ID: agm003633099 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7725_spg62
Pa6C5 Pa7Ga PaGa3
2022-04-14 06:55:18.570145
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003633099).
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 agm003633099
data_agm003633099
_cell_length_a 3.45791
_cell_length_b 5.86986
_cell_length_c 16.46243
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 334.14501
_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 0.75000 0.14851 0.58255 1.00000
Pa2 Pa 0.25000 0.35149 0.08255 1.00000
Pa3 Pa 0.25000 0.85149 0.41745 1.00000
Pa4 Pa 0.75000 0.64851 0.91745 1.00000
Pa5 Pa 0.75000 0.92166 0.12518 1.00000
Pa6 Pa 0.25000 0.57834 0.62518 1.00000
Pa7 Pa 0.25000 0.07834 0.87482 1.00000
Pa8 Pa 0.75000 0.42166 0.37482 1.00000
Ga1 Ga 0.75000 0.34664 0.75736 1.00000
Ga2 Ga 0.25000 0.15336 0.25736 1.00000
Ga3 Ga 0.25000 0.65336 0.24264 1.00000
Ga4 Ga 0.75000 0.84664 0.74264 1.00000
C1 C 0.75000 0.09336 0.44008 1.00000
C2 C 0.25000 0.40664 0.94008 1.00000
C3 C 0.25000 0.90664 0.55992 1.00000
C4 C 0.75000 0.59336 0.05992 1.00000
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