Ta2NbC2
Alexandria ALEXAlex-ID: agm005960291 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_1538_spg2
Ta2Nb2C3 Ta2C
2023-08-03 11:30:13.959474
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005960291).
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 agm005960291
data_agm005960291
_cell_length_a 5.42880
_cell_length_b 5.42879
_cell_length_c 5.47809
_cell_angle_alpha 100.22933
_cell_angle_beta 100.22958
_cell_angle_gamma 119.48557
_cell_volume 131.52041
_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
Ta1 Ta 0.75128 0.24873 0.75000 1.00000
Ta2 Ta 0.57419 0.42581 0.25000 1.00000
Ta3 Ta 0.42581 0.57419 0.75000 1.00000
Ta4 Ta 0.24873 0.75128 0.25000 1.00000
Nb1 Nb 0.07613 0.92388 0.75000 1.00000
Nb2 Nb 0.92388 0.07613 0.25000 1.00000
C1 C 0.83011 0.66309 0.99987 1.00000
C2 C 0.66310 0.83011 0.49987 1.00000
C3 C 0.16989 0.33691 0.00013 1.00000
C4 C 0.33691 0.16989 0.50013 1.00000
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