Ti3VC3
Alexandria ALEXAlex-ID: agm005994191 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_307_spg63
Ti6C5 V2C
2023-08-04 18:45:46.601984
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994191).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005994191
data_agm005994191
_cell_length_a 4.34766
_cell_length_b 6.01446
_cell_length_c 6.01446
_cell_angle_alpha 92.14892
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 157.16046
_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 0.25000 0.62443 0.87292 1.00000
Ti2 Ti 0.25000 0.12708 0.37557 1.00000
Ti3 Ti 0.25000 0.11400 0.88601 1.00000
Ti4 Ti 0.75000 0.37557 0.12708 1.00000
Ti5 Ti 0.75000 0.87292 0.62443 1.00000
Ti6 Ti 0.75000 0.88600 0.11399 1.00000
V1 V 0.75000 0.35553 0.64447 1.00000
V2 V 0.25000 0.64447 0.35553 1.00000
C1 C 0.75000 0.61541 0.86369 1.00000
C2 C 0.75000 0.13630 0.38459 1.00000
C3 C 0.75000 0.12773 0.87227 1.00000
C4 C 0.25000 0.38459 0.13631 1.00000
C5 C 0.25000 0.86370 0.61541 1.00000
C6 C 0.25000 0.87227 0.12773 1.00000
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