NaTl4Cd
Alexandria ALEXAlex-ID: agm003734841 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1124_spg70
NaTl2 Tl NaCd2
2022-04-18 17:09:51.899940
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003734841).
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 agm003734841
data_agm003734841
_cell_length_a 7.09299
_cell_length_b 6.30079
_cell_length_c 9.76377
_cell_angle_alpha 98.03543
_cell_angle_beta 101.58249
_cell_angle_gamma 120.23005
_cell_volume 354.06878
_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
Na1 Na 0.37643 0.62643 0.25286 1.00000
Na2 Na 0.62357 0.37357 0.74714 1.00000
Tl1 Tl 0.21059 0.97329 0.42904 1.00000
Tl2 Tl 0.03110 0.78453 0.06958 1.00000
Tl3 Tl 0.28155 0.54425 0.57096 1.00000
Tl4 Tl 0.46152 0.71495 0.93042 1.00000
Tl5 Tl 0.78941 0.02671 0.57096 1.00000
Tl6 Tl 0.71845 0.45575 0.42904 1.00000
Tl7 Tl 0.96890 0.21547 0.93042 1.00000
Tl8 Tl 0.53848 0.28505 0.06958 1.00000
Cd1 Cd 0.87464 0.12464 0.24929 1.00000
Cd2 Cd 0.12536 0.87536 0.75071 1.00000
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