Zr2Tl3CuSe6
Alexandria ALEXAlex-ID: agm004635553 · 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
AB2C3D6_221_spg12
Zr3Tl2(CuSe4)2 Zr(TlSe)4
2022-06-27 04:17:22.368300
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635553).
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 agm004635553
data_agm004635553
_cell_length_a 6.82058
_cell_length_b 6.82058
_cell_length_c 8.09088
_cell_angle_alpha 97.97344
_cell_angle_beta 97.97344
_cell_angle_gamma 120.14154
_cell_volume 312.66449
_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 0.33381 0.66619 0.00000 1.00000
Zr2 Zr 0.66619 0.33381 0.00000 1.00000
Tl1 Tl 0.16744 0.83256 0.50000 1.00000
Tl2 Tl 0.83256 0.16744 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.93582 0.60154 0.80490 1.00000
Se2 Se 0.73304 0.73304 0.19152 1.00000
Se3 Se 0.06418 0.39846 0.19510 1.00000
Se4 Se 0.60154 0.93582 0.80490 1.00000
Se5 Se 0.26696 0.26696 0.80848 1.00000
Se6 Se 0.39846 0.06418 0.19510 1.00000
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