Ti2OsW6
Alexandria ALEXAlex-ID: agm005661189 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2377_spg8
TiW5 TiW8 TiOs
2023-07-09 19:25:54.118816
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005661189).
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 agm005661189
data_agm005661189
_cell_length_a 4.51785
_cell_length_b 5.33780
_cell_length_c 6.89971
_cell_angle_alpha 77.86323
_cell_angle_beta 109.11271
_cell_angle_gamma 90.02962
_cell_volume 153.28224
_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 0.89663 0.50309 0.79297 1.00000
Ti2 Ti 0.10337 0.49690 0.20702 1.00000
Os1 Os 0.00001 1.00000 0.00002 1.00000
W1 W 0.69184 0.85593 0.38358 1.00000
W2 W 0.30816 0.14407 0.61641 1.00000
W3 W 0.29048 0.66081 0.58101 1.00000
W4 W 0.50580 0.25625 0.01134 1.00000
W5 W 0.49419 0.74375 0.98865 1.00000
W6 W 0.70952 0.33920 0.41898 1.00000
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