Ti4NbC5
Alexandria ALEXAlex-ID: agm003658839 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_149_spg79
Ti5NbC6 Ti3NbC4
2022-04-06 06:28:17.028723
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658839).
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 agm003658839
data_agm003658839
_cell_length_a 4.38029
_cell_length_b 5.35557
_cell_length_c 5.35557
_cell_angle_alpha 80.37271
_cell_angle_beta 65.86124
_cell_angle_gamma 65.86124
_cell_volume 104.62480
_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
Ti1 Ti 0.40192 0.40014 0.79810 1.00000
Ti2 Ti 0.80206 0.79810 0.59986 1.00000
Ti3 Ti 0.20002 0.20190 0.40014 1.00000
Ti4 Ti 0.60016 0.59986 0.20190 1.00000
Nb1 Nb 0.00100 1.00000 0.00000 1.00000
C1 C 0.90019 0.40427 0.79741 1.00000
C2 C 0.30446 0.79741 0.59573 1.00000
C3 C 0.69760 0.20259 0.40427 1.00000
C4 C 0.10187 0.59573 0.20259 1.00000
C5 C 0.50101 0.00000 1.00000 1.00000
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