Y5Tl2HSe
Alexandria ALEXAlex-ID: agm005152240 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_211_spg36
Y4TlSe2 Y5Tl3 YH2
2023-01-24 14:29:41.716710
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152240).
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 agm005152240
data_agm005152240
_cell_length_a 4.26698
_cell_length_b 9.15406
_cell_length_c 12.17504
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.47760
_cell_volume 462.46366
_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 0.36112 0.72224 0.01967 1.00000
Y2 Y 0.69196 0.38392 0.86899 1.00000
Y3 Y 0.50130 0.00260 0.76524 1.00000
Y4 Y 0.30678 0.61357 0.67807 1.00000
Y5 Y 0.96040 0.92080 0.50800 1.00000
Y6 Y 0.63888 0.27776 0.51967 1.00000
Y7 Y 0.30804 0.61608 0.36899 1.00000
Y8 Y 0.49870 0.99740 0.26524 1.00000
Y9 Y 0.69322 0.38643 0.17807 1.00000
Y10 Y 0.03960 0.07920 0.00800 1.00000
Tl1 Tl 0.88079 0.76158 0.83286 1.00000
Tl2 Tl 0.12283 0.24567 0.70529 1.00000
Tl3 Tl 0.11921 0.23842 0.33286 1.00000
Tl4 Tl 0.87717 0.75433 0.20529 1.00000
H1 H 0.56840 0.13680 0.92322 1.00000
H2 H 0.43160 0.86320 0.42322 1.00000
Se1 Se 0.79796 0.59593 0.52261 1.00000
Se2 Se 0.20204 0.40407 0.02261 1.00000
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