TiCrB
Alexandria ALEXAlex-ID: agm005673276 · 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_337_spg51
TiB2 TiCr2
2023-06-16 22:03:53.218905
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673276).
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 agm005673276
data_agm005673276
_cell_length_a 3.14887
_cell_length_b 6.07732
_cell_length_c 10.30550
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 197.21288
_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 0.00000 0.23474 0.95039 1.00000
Ti2 Ti 0.00000 0.76526 0.04961 1.00000
Ti3 Ti 0.00000 0.23474 0.54961 1.00000
Ti4 Ti 0.00000 0.76526 0.45039 1.00000
Ti5 Ti 0.00000 0.14907 0.25000 1.00000
Ti6 Ti 0.00000 0.85093 0.75000 1.00000
Cr1 Cr 0.50000 0.43225 0.11843 1.00000
Cr2 Cr 0.50000 0.56775 0.88157 1.00000
Cr3 Cr 0.50000 0.43225 0.38157 1.00000
Cr4 Cr 0.50000 0.56775 0.61843 1.00000
Cr5 Cr 0.50000 0.80006 0.25000 1.00000
Cr6 Cr 0.50000 0.19994 0.75000 1.00000
B1 B 0.50000 0.05153 0.08457 1.00000
B2 B 0.50000 0.94847 0.91543 1.00000
B3 B 0.50000 0.05153 0.41543 1.00000
B4 B 0.50000 0.94847 0.58457 1.00000
B5 B 0.00000 0.54796 0.25000 1.00000
B6 B 0.00000 0.45204 0.75000 1.00000
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