Ti3NbC4
Alexandria ALEXAlex-ID: agm006009268 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_8_spg65
Ti3NbC4
2023-10-19 23:54:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006009268).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006009268
data_agm006009268
_cell_length_a 3.10650
_cell_length_b 5.35977
_cell_length_c 5.35977
_cell_angle_alpha 70.59845
_cell_angle_beta 89.99999
_cell_angle_gamma 89.99997
_cell_volume 84.17332
_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 0.49996 0.50013 0.99995 1.00000
C1 C 0.99996 0.75503 0.74506 1.00000
C2 C 0.49997 0.75224 0.25211 1.00000
C3 C 0.99996 0.24522 0.25487 1.00000
C4 C 0.49994 0.24798 0.74785 1.00000
Ti1 Ti 0.49995 0.00011 0.49998 1.00000
Ti2 Ti 0.99994 0.00012 0.99999 1.00000
Ti3 Ti 0.99998 0.50009 0.49996 1.00000
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