TlCO2
Alexandria ALEXAlex-ID: agm005701034 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_9071_spg11
Tl2CO3 CO2 C
2023-07-11 22:08:58.448263
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005701034).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005701034
data_agm005701034
_cell_length_a 9.57718
_cell_length_b 3.67646
_cell_length_c 10.53550
_cell_angle_alpha 90.00203
_cell_angle_beta 150.00055
_cell_angle_gamma 89.99798
_cell_volume 185.47474
_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 0.29557 0.25000 0.75959 1.00000
Tl2 Tl 0.70443 0.75000 0.24041 1.00000
C1 C 0.74510 0.75000 0.62417 1.00000
C2 C 0.25490 0.25000 0.37583 1.00000
O1 O 0.02947 0.25000 0.16203 1.00000
O2 O 0.97053 0.75000 0.83797 1.00000
O3 O 0.17236 0.75000 0.55639 1.00000
O4 O 0.82764 0.25000 0.44361 1.00000
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