CsCrH2OF4
Alexandria ALEXAlex-ID: agm006329338 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E4_39_spg15
CsCrF4 CsCrH4(OF2)2
2024-11-01 23:05:56.014075
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006329338).
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 agm006329338
data_agm006329338
_cell_length_a 7.71099
_cell_length_b 7.71099
_cell_length_c 10.75769
_cell_angle_alpha 76.49188
_cell_angle_beta 76.49188
_cell_angle_gamma 55.98959
_cell_volume 511.33603
_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 0.82015 0.34027 0.56967 1.00000
Cs2 Cs 0.65973 0.17985 0.93033 1.00000
Cs3 Cs 0.17985 0.65973 0.43033 1.00000
Cs4 Cs 0.34027 0.82015 0.06967 1.00000
Cr1 Cr 0.50000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.50000 0.00000 1.00000
Cr3 Cr 0.23402 0.76598 0.75000 1.00000
Cr4 Cr 0.76598 0.23402 0.25000 1.00000
H1 H 0.74650 0.89543 0.68027 1.00000
H2 H 0.10457 0.25350 0.81973 1.00000
H3 H 0.25350 0.10457 0.31973 1.00000
H4 H 0.89543 0.74650 0.18027 1.00000
H5 H 0.58102 0.82112 0.73385 1.00000
H6 H 0.17888 0.41898 0.76615 1.00000
H7 H 0.41898 0.17888 0.26615 1.00000
H8 H 0.82112 0.58102 0.23385 1.00000
O1 O 0.60148 0.93235 0.67588 1.00000
O2 O 0.06765 0.39852 0.82412 1.00000
O3 O 0.39852 0.06765 0.32412 1.00000
O4 O 0.93235 0.60148 0.17588 1.00000
F1 F 0.34263 0.85561 0.57503 1.00000
F2 F 0.14439 0.65737 0.92497 1.00000
F3 F 0.65737 0.14439 0.42497 1.00000
F4 F 0.85561 0.34263 0.07503 1.00000
F5 F 0.25124 0.25574 0.54811 1.00000
F6 F 0.74426 0.74876 0.95189 1.00000
F7 F 0.74876 0.74426 0.45189 1.00000
F8 F 0.25574 0.25124 0.04811 1.00000
F9 F 0.12017 0.03177 0.81309 1.00000
F10 F 0.96823 0.87983 0.68691 1.00000
F11 F 0.87983 0.96823 0.18691 1.00000
F12 F 0.03177 0.12017 0.31309 1.00000
F13 F 0.50449 0.65631 0.80306 1.00000
F14 F 0.34369 0.49551 0.69694 1.00000
F15 F 0.49551 0.34369 0.19694 1.00000
F16 F 0.65631 0.50449 0.30306 1.00000
