CaC2ClO7
Alexandria ALEXAlex-ID: agm005270622 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D7_369_spg14
Ca(ClO3)2 CaCO3 Cl2O CO2
2024-10-20 13:27:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005270622).
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 agm005270622
data_agm005270622
_cell_length_a 6.89158
_cell_length_b 9.29995
_cell_length_c 9.77657
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.08888
_cell_volume 592.13881
_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 0.30293 0.08143 0.45195 1.00000
Ca2 Ca 0.19707 0.41857 0.95195 1.00000
Ca3 Ca 0.69707 0.91857 0.54805 1.00000
Ca4 Ca 0.80293 0.58143 0.04805 1.00000
C1 C 0.90916 0.30606 0.24173 1.00000
C2 C 0.59084 0.19394 0.74173 1.00000
C3 C 0.09084 0.69394 0.75827 1.00000
C4 C 0.40916 0.80606 0.25827 1.00000
C5 C 0.84057 0.18132 0.35922 1.00000
C6 C 0.65943 0.31868 0.85922 1.00000
C7 C 0.15943 0.81868 0.64078 1.00000
C8 C 0.34057 0.68132 0.14078 1.00000
Cl1 Cl 0.54900 0.49804 0.64325 1.00000
Cl2 Cl 0.95100 0.00196 0.14325 1.00000
Cl3 Cl 0.45100 0.50196 0.35675 1.00000
Cl4 Cl 0.04900 0.99804 0.85675 1.00000
O1 O 0.65954 0.14270 0.40573 1.00000
O2 O 0.84046 0.35730 0.90573 1.00000
O3 O 0.34046 0.85730 0.59427 1.00000
O4 O 0.15954 0.64270 0.09427 1.00000
O5 O 0.03133 0.88331 0.59914 1.00000
O6 O 0.46867 0.61669 0.09914 1.00000
O7 O 0.96867 0.11669 0.40086 1.00000
O8 O 0.53133 0.38331 0.90086 1.00000
O9 O 0.60037 0.63941 0.54728 1.00000
O10 O 0.89963 0.86059 0.04728 1.00000
O11 O 0.39963 0.36059 0.45272 1.00000
O12 O 0.10037 0.13941 0.95272 1.00000
O13 O 0.41460 0.18571 0.15930 1.00000
O14 O 0.08540 0.31429 0.65930 1.00000
O15 O 0.58540 0.81429 0.84070 1.00000
O16 O 0.91460 0.68571 0.34070 1.00000
O17 O 0.29850 0.88756 0.28069 1.00000
O18 O 0.20150 0.61244 0.78069 1.00000
O19 O 0.70150 0.11244 0.71931 1.00000
O20 O 0.79850 0.38756 0.21931 1.00000
O21 O 0.42914 0.19064 0.67720 1.00000
O22 O 0.07086 0.30936 0.17720 1.00000
O23 O 0.57086 0.80936 0.32280 1.00000
O24 O 0.92914 0.69064 0.82280 1.00000
O25 O 0.00080 0.61596 0.41219 1.00000
O26 O 0.49920 0.88404 0.91219 1.00000
O27 O 0.99920 0.38404 0.58781 1.00000
O28 O 0.50080 0.11596 0.08781 1.00000
