Ti4Nb3VC8
Alexandria ALEXAlex-ID: agm045005371 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_20_spg12
Ti2NbC3 V6C5 Nb6C5 C
2024-08-07 15:55:42.379613
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045005371).
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 agm045005371
data_agm045005371
_cell_length_a 6.20207
_cell_length_b 6.20207
_cell_length_c 6.20207
_cell_angle_alpha 59.98313
_cell_angle_beta 59.98313
_cell_angle_gamma 59.98313
_cell_volume 168.62736
_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
Ti3 Ti 0.00000 0.00000 0.50000 1.00000
Ti4 Ti 0.00000 0.50000 0.00000 1.00000
Nb1 Nb 0.50000 0.50000 0.00000 1.00000
Nb2 Nb 0.50000 0.00000 0.50000 1.00000
Nb3 Nb 0.00000 0.50000 0.50000 1.00000
V1 V 0.00000 0.00000 0.00000 1.00000
C1 C 0.75278 0.24222 0.75278 1.00000
C2 C 0.75278 0.75278 0.24222 1.00000
C3 C 0.75275 0.75275 0.75275 1.00000
C4 C 0.24222 0.75278 0.75278 1.00000
C5 C 0.75778 0.24722 0.24722 1.00000
C6 C 0.24725 0.24725 0.24725 1.00000
C7 C 0.24722 0.24722 0.75778 1.00000
C8 C 0.24722 0.75778 0.24722 1.00000
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