CaCd3(CO3)4
Alexandria ALEXAlex-ID: agm004706972 · 空间群: R32 (#155)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_100_spg155
CaCd(CO3)2 CdCO3
2022-07-03 11:43:59.211271
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004706972).
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 agm004706972
data_agm004706972
_cell_length_a 6.48846
_cell_length_b 6.48846
_cell_length_c 6.48846
_cell_angle_alpha 102.30850
_cell_angle_beta 102.30850
_cell_angle_gamma 102.30850
_cell_volume 250.99883
_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 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.52155 0.47845 0.00000 1.00000
Cd2 Cd 0.47845 0.00000 0.52155 1.00000
Cd3 Cd 0.00000 0.52155 0.47845 1.00000
C1 C 0.97367 0.02633 0.50000 1.00000
C2 C 0.02633 0.50000 0.97367 1.00000
C3 C 0.50000 0.97367 0.02633 1.00000
C4 C 0.50000 0.50000 0.50000 1.00000
O1 O 0.50000 0.37183 0.62817 1.00000
O2 O 0.89829 0.50000 0.10171 1.00000
O3 O 0.10171 0.89829 0.50000 1.00000
O4 O 0.50000 0.10171 0.89829 1.00000
O5 O 0.37267 0.97935 0.15637 1.00000
O6 O 0.15637 0.37267 0.97935 1.00000
O7 O 0.97935 0.15637 0.37267 1.00000
O8 O 0.62733 0.84363 0.02065 1.00000
O9 O 0.02065 0.62733 0.84363 1.00000
O10 O 0.84363 0.02065 0.62733 1.00000
O11 O 0.62817 0.50000 0.37183 1.00000
O12 O 0.37183 0.62817 0.50000 1.00000
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