Pa2NbC3
Alexandria ALEXAlex-ID: agm005758874 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
PaNbC2 PaC
2023-08-07 08:42:11.487469
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758874).
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 agm005758874
data_agm005758874
_cell_length_a 5.97571
_cell_length_b 5.97570
_cell_length_c 6.00929
_cell_angle_alpha 99.49315
_cell_angle_beta 99.49315
_cell_angle_gamma 120.09752
_cell_volume 175.23119
_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 0.83335 0.16665 0.50000 1.00000
Pa2 Pa 0.33333 0.66667 0.00000 1.00000
Pa3 Pa 0.16823 0.83176 0.50000 1.00000
Pa4 Pa 0.49845 0.50155 0.50000 1.00000
Nb1 Nb 0.00118 0.99882 1.00000 1.00000
Nb2 Nb 0.66548 0.33453 0.00000 1.00000
C1 C 0.60466 0.93800 0.77160 1.00000
C2 C 0.06200 0.39534 0.22840 1.00000
C3 C 0.90883 0.58897 0.76734 1.00000
C4 C 0.25564 0.24216 0.76734 1.00000
C5 C 0.41104 0.09117 0.23266 1.00000
C6 C 0.75784 0.74436 0.23266 1.00000
Get direct link