Tl2(H3W)3
Alexandria ALEXAlex-ID: agm006197441 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_1057_spg1
TlH4 H2 W
2024-02-02 15:03:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197441).
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 agm006197441
data_agm006197441
_cell_length_a 6.11450
_cell_length_b 6.23832
_cell_length_c 12.17845
_cell_angle_alpha 126.02547
_cell_angle_beta 50.71970
_cell_angle_gamma 153.28331
_cell_volume 161.31724
_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
Tl1 Tl 0.10589 0.59049 0.57096 1.00000
Tl2 Tl 0.46303 0.24977 0.42900 1.00000
W1 W 0.35324 0.63344 0.11970 1.00000
W2 W 0.22176 0.27453 0.87826 1.00000
W3 W 0.86961 0.51355 0.87128 1.00000
H1 H 0.03041 0.86868 0.23072 1.00000
H2 H 0.87900 0.09924 0.19874 1.00000
H3 H 0.34643 0.98799 0.97014 1.00000
H4 H 0.54342 0.95992 0.75304 1.00000
H5 H 0.75434 0.78114 0.77221 1.00000
H6 H 0.93015 0.91938 0.25343 1.00000
H7 H 0.10688 0.37018 0.80671 1.00000
H8 H 0.79681 0.22436 0.07520 1.00000
H9 H 0.59901 0.52733 0.07061 1.00000
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