Nb6Al3C
Alexandria ALEXAlex-ID: agm003580396 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_307_spg12
Nb2AlC Nb2Al
2022-03-28 05:04:43.229067
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003580396).
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 agm003580396
data_agm003580396
_cell_length_a 7.84761
_cell_length_b 6.92512
_cell_length_c 6.92512
_cell_angle_alpha 46.34715
_cell_angle_beta 44.43259
_cell_angle_gamma 44.43259
_cell_volume 171.50060
_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
Nb1 Nb 0.41010 0.16992 0.65335 1.00000
Nb2 Nb 0.58990 0.34665 0.83008 1.00000
Nb3 Nb 0.58990 0.83008 0.34665 1.00000
Nb4 Nb 0.41010 0.65335 0.16992 1.00000
Nb5 Nb 0.07540 0.75211 0.75211 1.00000
Nb6 Nb 0.92460 0.24789 0.24789 1.00000
Al1 Al 0.11415 0.35613 0.35613 1.00000
Al2 Al 0.88585 0.64387 0.64387 1.00000
Al3 Al 0.00000 0.00000 0.00000 1.00000
C1 C 0.50000 0.50000 0.50000 1.00000
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