CaZn2As2(H2O5)2
Alexandria ALEXAlex-ID: agm006290987 · 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
AB2C2D4E10_10_spg12
CaZn2(AsO4)2 H2O
2024-01-29 00:35:14.716018
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006290987).
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 agm006290987
data_agm006290987
_cell_length_a 5.58867
_cell_length_b 5.58867
_cell_length_c 7.50287
_cell_angle_alpha 70.82807
_cell_angle_beta 70.82807
_cell_angle_gamma 68.42218
_cell_volume 199.99684
_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
Zn1 Zn 0.00000 0.50000 0.50000 1.00000
Zn2 Zn 0.50000 0.00000 0.50000 1.00000
As1 As 0.41665 0.41665 0.78428 1.00000
As2 As 0.58335 0.58335 0.21572 1.00000
H1 H 0.76101 0.76101 0.79634 1.00000
H2 H 0.23899 0.23899 0.20366 1.00000
H3 H 0.93137 0.93137 0.63321 1.00000
H4 H 0.06863 0.06863 0.36679 1.00000
O1 O 0.26168 0.26168 0.00517 1.00000
O2 O 0.73832 0.73832 0.99483 1.00000
O3 O 0.31927 0.31927 0.62647 1.00000
O4 O 0.68073 0.68073 0.37353 1.00000
O5 O 0.82293 0.82293 0.64121 1.00000
O6 O 0.17707 0.17707 0.35879 1.00000
O7 O 0.30300 0.75793 0.75180 1.00000
O8 O 0.75793 0.30300 0.75180 1.00000
O9 O 0.24207 0.69700 0.24820 1.00000
O10 O 0.69700 0.24207 0.24820 1.00000
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