VCrB
Alexandria ALEXAlex-ID: agm017371612 · 空间群: Pmma (#51)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_8718_spg51
V2CrB2 Cr
2024-08-25 12:57:31.106425
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017371612).
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
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# CIF generated by HEAS from Alexandria entry agm017371612
data_agm017371612
_cell_length_a 2.98267
_cell_length_b 6.05697
_cell_length_c 9.96478
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 180.02294
_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
V1 V 0.50000 0.71412 0.44691 1.00000
V2 V 0.50000 0.28588 0.55309 1.00000
V3 V 0.50000 0.71412 0.05309 1.00000
V4 V 0.50000 0.28588 0.94691 1.00000
V5 V 0.50000 0.65805 0.75000 1.00000
V6 V 0.50000 0.34195 0.25000 1.00000
Cr1 Cr 0.00000 0.93674 0.61259 1.00000
Cr2 Cr 0.00000 0.06326 0.38741 1.00000
Cr3 Cr 0.00000 0.93674 0.88741 1.00000
Cr4 Cr 0.00000 0.06326 0.11259 1.00000
Cr5 Cr 0.00000 0.30929 0.75000 1.00000
Cr6 Cr 0.00000 0.69071 0.25000 1.00000
B1 B 0.00000 0.56015 0.58738 1.00000
B2 B 0.00000 0.43985 0.41262 1.00000
B3 B 0.00000 0.56015 0.91262 1.00000
B4 B 0.00000 0.43985 0.08738 1.00000
B5 B 0.50000 0.05450 0.75000 1.00000
B6 B 0.50000 0.94550 0.25000 1.00000
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