YTa2WC4
Alexandria ALEXAlex-ID: agm004776906 · 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
ABC2D4_128_spg63
Y2W2C3 C TaC
2022-07-13 11:29:03.768776
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004776906).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004776906
data_agm004776906
_cell_length_a 3.21804
_cell_length_b 5.94161
_cell_length_c 11.39978
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.71221
_cell_volume 209.82306
_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
Y1 Y 0.11315 0.22631 0.75000 1.00000
Y2 Y 0.88685 0.77369 0.25000 1.00000
Ta1 Ta 0.37092 0.74183 0.53295 1.00000
Ta2 Ta 0.62908 0.25817 0.03295 1.00000
Ta3 Ta 0.62908 0.25817 0.46705 1.00000
Ta4 Ta 0.37092 0.74183 0.96705 1.00000
W1 W 0.84646 0.69292 0.75000 1.00000
W2 W 0.15354 0.30708 0.25000 1.00000
C1 C 0.26164 0.52328 0.11325 1.00000
C2 C 0.73836 0.47672 0.61325 1.00000
C3 C 0.73836 0.47672 0.88675 1.00000
C4 C 0.26164 0.52328 0.38675 1.00000
C5 C 0.00000 0.00000 0.50000 1.00000
C6 C 0.00000 0.00000 0.00000 1.00000
C7 C 0.45377 0.90754 0.75000 1.00000
C8 C 0.54623 0.09246 0.25000 1.00000
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