Ca3(HO3)2
Alexandria ALEXAlex-ID: agm005508598 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C6_194_spg12
CaO8 Ca(HO)2 CaO
2023-03-15 11:11:18.014577
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508598).
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 agm005508598
data_agm005508598
_cell_length_a 7.27965
_cell_length_b 7.27965
_cell_length_c 6.49494
_cell_angle_alpha 55.56126
_cell_angle_beta 55.56126
_cell_angle_gamma 28.99946
_cell_volume 135.43587
_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
Ca2 Ca 0.67204 0.67204 0.29609 1.00000
Ca3 Ca 0.32796 0.32796 0.70391 1.00000
H1 H 0.23488 0.23488 0.44662 1.00000
H2 H 0.76512 0.76512 0.55338 1.00000
O1 O 0.55489 0.55489 0.15983 1.00000
O2 O 0.14911 0.14911 0.54825 1.00000
O3 O 0.85089 0.85089 0.45175 1.00000
O4 O 0.68080 0.68080 0.92644 1.00000
O5 O 0.44511 0.44511 0.84017 1.00000
O6 O 0.31920 0.31920 0.07356 1.00000
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