CsAl2As2H8O12F
Alexandria ALEXAlex-ID: agm006282425 · 空间群: Pba2 (#32)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2E8F12_0_spg32
Cs3Al4As2O8F9 CsAlAs2(HO4)2 AlHO2 AlAsO4 H2O
2024-09-13 20:36:27.231690
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006282425).
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 agm006282425
data_agm006282425
_cell_length_a 5.78456
_cell_length_b 9.99654
_cell_length_c 10.07055
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 582.33544
_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
Cs1 Cs 0.98388 0.50000 0.00000 1.00000
Cs2 Cs 0.98388 0.00000 0.50000 1.00000
Al1 Al 0.04592 0.87068 0.88031 1.00000
Al2 Al 0.04592 0.12932 0.11969 1.00000
Al3 Al 0.04592 0.37068 0.61969 1.00000
Al4 Al 0.04592 0.62932 0.38031 1.00000
As1 As 0.79790 0.65577 0.66770 1.00000
As2 As 0.79790 0.34423 0.33230 1.00000
As3 As 0.79790 0.15577 0.83230 1.00000
As4 As 0.79790 0.84423 0.16770 1.00000
H1 H 0.42059 0.73049 0.88640 1.00000
H2 H 0.42059 0.26951 0.11360 1.00000
H3 H 0.42059 0.23049 0.61360 1.00000
H4 H 0.42059 0.76951 0.38640 1.00000
H5 H 0.38696 0.71857 0.53815 1.00000
H6 H 0.38696 0.28143 0.46185 1.00000
H7 H 0.38696 0.21857 0.96185 1.00000
H8 H 0.38696 0.78143 0.03815 1.00000
H9 H 0.41159 0.86888 0.73466 1.00000
H10 H 0.41159 0.13112 0.26534 1.00000
H11 H 0.41159 0.36888 0.76534 1.00000
H12 H 0.41159 0.63112 0.23466 1.00000
H13 H 0.38018 0.52435 0.72208 1.00000
H14 H 0.38018 0.47565 0.27792 1.00000
H15 H 0.38018 0.02435 0.77792 1.00000
H16 H 0.38018 0.97565 0.22208 1.00000
O1 O 0.83429 0.98744 0.80422 1.00000
O2 O 0.83429 0.01256 0.19578 1.00000
O3 O 0.83429 0.48744 0.69578 1.00000
O4 O 0.83429 0.51256 0.30422 1.00000
O5 O 0.84182 0.70000 0.50489 1.00000
O6 O 0.84182 0.30000 0.49511 1.00000
O7 O 0.84182 0.20000 0.99511 1.00000
O8 O 0.84182 0.80000 0.00489 1.00000
O9 O 0.00128 0.73493 0.76233 1.00000
O10 O 0.00128 0.26507 0.23767 1.00000
O11 O 0.00128 0.23493 0.73767 1.00000
O12 O 0.00128 0.76507 0.26233 1.00000
O13 O 0.51599 0.69408 0.70646 1.00000
O14 O 0.51599 0.30592 0.29354 1.00000
O15 O 0.51599 0.19408 0.79354 1.00000
O16 O 0.51599 0.80592 0.20646 1.00000
O17 O 0.30489 0.75442 0.95513 1.00000
O18 O 0.30489 0.24558 0.04487 1.00000
O19 O 0.30489 0.25442 0.54487 1.00000
O20 O 0.30489 0.74558 0.45513 1.00000
O21 O 0.29674 0.93953 0.75686 1.00000
O22 O 0.29674 0.06047 0.24314 1.00000
O23 O 0.29674 0.43953 0.74314 1.00000
O24 O 0.29674 0.56047 0.25686 1.00000
F1 F 0.15515 0.50000 0.50000 1.00000
F2 F 0.15515 0.00000 0.00000 1.00000
