Ti3C2N
Alexandria ALEXAlex-ID: agm017277228 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_670_spg167
Ti3C2N
2025-04-15 04:29:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017277228).
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 agm017277228
data_agm017277228
_cell_length_a 5.27547
_cell_length_b 5.27547
_cell_length_c 5.27594
_cell_angle_alpha 80.38472
_cell_angle_beta 99.61528
_cell_angle_gamma 59.98841
_cell_volume 119.83882
_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 0.16632 0.66687 0.50082 1.00000
Ti2 Ti 0.33313 0.83368 0.00082 1.00000
Ti3 Ti 0.50000 0.00000 0.50000 1.00000
Ti4 Ti 0.83368 0.33313 0.49918 1.00000
Ti5 Ti 0.00000 0.50000 0.00000 1.00000
Ti6 Ti 0.66687 0.16632 0.99918 1.00000
C1 C 0.91634 0.91634 0.75000 1.00000
C2 C 0.24970 0.24970 0.75000 1.00000
C3 C 0.08366 0.08366 0.25000 1.00000
C4 C 0.75030 0.75030 0.25000 1.00000
N1 N 0.58416 0.58416 0.75000 1.00000
N2 N 0.41584 0.41584 0.25000 1.00000
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