TiV2CrC4
Alexandria ALEXAlex-ID: agm043143344 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_74_spg74
TiC V6C5 C Cr3C2
2024-08-07 15:49:31.657793
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm043143344).
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 agm043143344
data_agm043143344
_cell_length_a 5.91008
_cell_length_b 5.91008
_cell_length_c 5.91008
_cell_angle_alpha 119.82009
_cell_angle_beta 120.01521
_cell_angle_gamma 90.14278
_cell_volume 146.15084
_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 0.00000 0.50000 1.00000
Ti2 Ti 0.00000 0.00000 0.00000 1.00000
V1 V 0.00000 0.50000 0.00000 1.00000
V2 V 0.00000 0.00000 0.50000 1.00000
V3 V 0.00000 0.50000 0.50000 1.00000
V4 V 0.50000 0.50000 0.00000 1.00000
Cr1 Cr 0.50000 0.00000 0.00000 1.00000
Cr2 Cr 0.50000 0.50000 0.50000 1.00000
C1 C 0.74434 0.74672 0.99762 1.00000
C2 C 0.24911 0.74672 0.50238 1.00000
C3 C 0.75089 0.25328 0.49762 1.00000
C4 C 0.25566 0.25328 0.00238 1.00000
C5 C 0.74991 0.25564 0.00573 1.00000
C6 C 0.74991 0.74418 0.49427 1.00000
C7 C 0.25009 0.25582 0.50573 1.00000
C8 C 0.25009 0.74436 0.99427 1.00000
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