ZrTlCd
Alexandria ALEXAlex-ID: agm005688698 · 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
ABC_8665_spg164
Zr2TlCd Zr2TlCd5 Tl
2023-06-19 13:35:06.767622
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688698).
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 agm005688698
data_agm005688698
_cell_length_a 3.26077
_cell_length_b 3.26263
_cell_length_c 15.77052
_cell_angle_alpha 90.96087
_cell_angle_beta 91.02669
_cell_angle_gamma 59.31067
_cell_volume 144.25108
_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
Zr1 Zr 0.11016 0.43900 0.97393 1.00000
Zr2 Zr 0.46585 0.79067 0.45795 1.00000
Tl1 Tl 0.77235 0.10286 0.81036 1.00000
Tl2 Tl 0.80197 0.12789 0.62153 1.00000
Cd1 Cd 0.44969 0.77682 0.13566 1.00000
Cd2 Cd 0.12720 0.45260 0.29625 1.00000
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