Ti8W6C
Alexandria ALEXAlex-ID: agm072323980 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_189_spg2
TiW4 Ti3C2 Ti
2024-10-05 14:38:13.063650
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072323980).
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 agm072323980
data_agm072323980
_cell_length_a 5.62682
_cell_length_b 6.92563
_cell_length_c 7.07298
_cell_angle_alpha 116.06439
_cell_angle_beta 99.84281
_cell_angle_gamma 98.33549
_cell_volume 236.29073
_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 0.30508 0.57424 0.85623 1.00000
Ti2 Ti 0.69492 0.42576 0.14377 1.00000
Ti3 Ti 0.14147 0.85337 0.28036 1.00000
Ti4 Ti 0.35130 0.16289 0.74381 1.00000
Ti5 Ti 0.53335 0.27289 0.43390 1.00000
Ti6 Ti 0.85853 0.14663 0.71964 1.00000
Ti7 Ti 0.64870 0.83711 0.25619 1.00000
Ti8 Ti 0.46665 0.72711 0.56610 1.00000
W1 W 0.96506 0.70775 0.57749 1.00000
W2 W 0.81186 0.58378 0.85723 1.00000
W3 W 0.25145 0.00190 0.99829 1.00000
W4 W 0.03494 0.29225 0.42251 1.00000
W5 W 0.18814 0.41622 0.14277 1.00000
W6 W 0.74855 0.99810 0.00171 1.00000
C1 C 0.50000 0.00000 0.50000 1.00000
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