BaNaGaH2OF6
Alexandria ALEXAlex-ID: agm006345552 · 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
ABCDE2F6_0_spg14
BaNaGaF6 H2O
2024-11-14 21:59:11.294960
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006345552).
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 agm006345552
data_agm006345552
_cell_length_a 5.86802
_cell_length_b 6.09613
_cell_length_c 17.71004
_cell_angle_alpha 86.04524
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 632.01854
_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
Ba1 Ba 0.66584 0.19985 0.90205 1.00000
Ba2 Ba 0.16584 0.80015 0.59795 1.00000
Ba3 Ba 0.33416 0.80015 0.09795 1.00000
Ba4 Ba 0.83416 0.19985 0.40205 1.00000
Na1 Na 0.12436 0.27251 0.75225 1.00000
Na2 Na 0.62436 0.72749 0.74775 1.00000
Na3 Na 0.87564 0.72749 0.24775 1.00000
Na4 Na 0.37564 0.27251 0.25225 1.00000
Ga1 Ga 0.16215 0.72835 0.85465 1.00000
Ga2 Ga 0.66215 0.27165 0.64535 1.00000
Ga3 Ga 0.83785 0.27165 0.14535 1.00000
Ga4 Ga 0.33785 0.72835 0.35465 1.00000
H1 H 0.59753 0.70450 0.94135 1.00000
H2 H 0.09753 0.29550 0.55865 1.00000
H3 H 0.40247 0.29550 0.05865 1.00000
H4 H 0.90247 0.70450 0.44135 1.00000
H5 H 0.82839 0.75209 0.98424 1.00000
H6 H 0.32839 0.24791 0.51576 1.00000
H7 H 0.17161 0.24791 0.01576 1.00000
H8 H 0.67161 0.75209 0.48424 1.00000
O1 O 0.66214 0.77932 0.98476 1.00000
O2 O 0.16214 0.22068 0.51524 1.00000
O3 O 0.33786 0.22068 0.01524 1.00000
O4 O 0.83786 0.77932 0.48476 1.00000
F1 F 0.46468 0.59536 0.87245 1.00000
F2 F 0.96468 0.40464 0.62755 1.00000
F3 F 0.53532 0.40464 0.12755 1.00000
F4 F 0.03532 0.59536 0.37245 1.00000
F5 F 0.31710 0.00604 0.83716 1.00000
F6 F 0.81710 0.99396 0.66284 1.00000
F7 F 0.68290 0.99396 0.16284 1.00000
F8 F 0.18290 0.00604 0.33716 1.00000
F9 F 0.02818 0.44253 0.86737 1.00000
F10 F 0.52818 0.55747 0.63263 1.00000
F11 F 0.97182 0.55747 0.13263 1.00000
F12 F 0.47182 0.44253 0.36737 1.00000
F13 F 0.88007 0.87554 0.83106 1.00000
F14 F 0.38007 0.12446 0.66894 1.00000
F15 F 0.11993 0.12446 0.16894 1.00000
F16 F 0.61993 0.87554 0.33106 1.00000
F17 F 0.20976 0.66944 0.74924 1.00000
F18 F 0.70976 0.33056 0.75076 1.00000
F19 F 0.79024 0.33056 0.25076 1.00000
F20 F 0.29024 0.66944 0.24924 1.00000
F21 F 0.12304 0.76894 0.96102 1.00000
F22 F 0.62304 0.23106 0.53898 1.00000
F23 F 0.87696 0.23106 0.03898 1.00000
F24 F 0.37696 0.76894 0.46102 1.00000
