Pa2Nb3Ga4
Alexandria ALEXAlex-ID: agm005683045 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_99_spg14
Pa2NbGa3 Pa7Ga Nb3Ga2
2023-06-27 01:46:01.627867
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683045).
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 agm005683045
data_agm005683045
_cell_length_a 7.17101
_cell_length_b 7.22313
_cell_length_c 7.18118
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.97212
_cell_volume 349.59389
_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 0.55805 0.17773 0.34647 1.00000
Pa2 Pa 0.94195 0.82227 0.84647 1.00000
Pa3 Pa 0.44195 0.82227 0.65353 1.00000
Pa4 Pa 0.05805 0.17773 0.15353 1.00000
Nb1 Nb 0.00000 0.50000 0.50000 1.00000
Nb2 Nb 0.50000 0.50000 0.00000 1.00000
Nb3 Nb 0.75074 0.25429 0.81941 1.00000
Nb4 Nb 0.74926 0.74571 0.31941 1.00000
Nb5 Nb 0.24926 0.74571 0.18059 1.00000
Nb6 Nb 0.25074 0.25429 0.68059 1.00000
Ga1 Ga 0.87118 0.08465 0.53716 1.00000
Ga2 Ga 0.62882 0.91535 0.03716 1.00000
Ga3 Ga 0.12882 0.91535 0.46284 1.00000
Ga4 Ga 0.37118 0.08465 0.96284 1.00000
Ga5 Ga 0.86291 0.48529 0.13131 1.00000
Ga6 Ga 0.63709 0.51471 0.63131 1.00000
Ga7 Ga 0.13709 0.51471 0.86869 1.00000
Ga8 Ga 0.36291 0.48529 0.36869 1.00000
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