TiNb(CrC2)2
Alexandria ALEXAlex-ID: agm034736596 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_74_spg74
Ti2NbC3 Nb6C5 C Cr3C2
2024-08-07 15:44:08.281796
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034736596).
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 agm034736596
data_agm034736596
_cell_length_a 6.03631
_cell_length_b 6.03631
_cell_length_c 6.03631
_cell_angle_alpha 120.26410
_cell_angle_beta 119.63675
_cell_angle_gamma 90.08674
_cell_volume 155.63544
_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 0.50000 0.50000 0.50000 1.00000
Ti2 Ti 0.50000 0.00000 0.00000 1.00000
Nb1 Nb 0.50000 0.00000 0.50000 1.00000
Nb2 Nb 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.50000 0.00000 1.00000
Cr3 Cr 0.00000 0.50000 0.50000 1.00000
Cr4 Cr 0.50000 0.50000 0.00000 1.00000
C1 C 0.24878 0.25706 0.99172 1.00000
C2 C 0.76534 0.25706 0.50828 1.00000
C3 C 0.23466 0.74294 0.49172 1.00000
C4 C 0.75122 0.74294 0.00828 1.00000
C5 C 0.24562 0.26066 0.51504 1.00000
C6 C 0.24562 0.73058 0.98496 1.00000
C7 C 0.75438 0.26942 0.01504 1.00000
C8 C 0.75438 0.73934 0.48496 1.00000
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