CaTl(CO3)2
Alexandria ALEXAlex-ID: agm004945127 · 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
ABC2D6_490_spg15
Tl2O3 CaTl2(CO3)2 CaCO3 CO2
2022-07-21 20:30:44.734338
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004945127).
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
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# CIF generated by HEAS from Alexandria entry agm004945127
data_agm004945127
_cell_length_a 6.66373
_cell_length_b 6.66373
_cell_length_c 6.68875
_cell_angle_alpha 100.82741
_cell_angle_beta 100.82741
_cell_angle_gamma 102.01041
_cell_volume 277.26640
_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
Ca1 Ca 0.59413 0.40587 0.25000 1.00000
Ca2 Ca 0.40587 0.59413 0.75000 1.00000
Tl1 Tl 0.11985 0.88015 0.25000 1.00000
Tl2 Tl 0.88015 0.11985 0.75000 1.00000
C1 C 0.38819 0.10339 0.75415 1.00000
C2 C 0.89661 0.61181 0.74585 1.00000
C3 C 0.61181 0.89661 0.24585 1.00000
C4 C 0.10339 0.38819 0.25415 1.00000
O1 O 0.95752 0.48933 0.24855 1.00000
O2 O 0.51067 0.04248 0.25145 1.00000
O3 O 0.04248 0.51067 0.75145 1.00000
O4 O 0.48933 0.95752 0.74855 1.00000
O5 O 0.06536 0.20249 0.12619 1.00000
O6 O 0.79751 0.93464 0.37381 1.00000
O7 O 0.93464 0.79751 0.87381 1.00000
O8 O 0.20249 0.06536 0.62619 1.00000
O9 O 0.28839 0.46638 0.37984 1.00000
O10 O 0.53362 0.71161 0.12016 1.00000
O11 O 0.71161 0.53362 0.62016 1.00000
O12 O 0.46638 0.28839 0.87984 1.00000
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