BaH2(SO4)2
Alexandria ALEXAlex-ID: agm005233597 · 空间群: P2_12_12_1 (#19)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D8_89_spg19
BaH2(SO4)2
2022-12-16 05:23:00.768504
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233597).
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 agm005233597
data_agm005233597
_cell_length_a 4.76908
_cell_length_b 10.99392
_cell_length_c 13.23066
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 693.69518
_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 0.51203 0.56242 0.34054 1.00000
Ba2 Ba 0.98797 0.43758 0.84054 1.00000
Ba3 Ba 0.01203 0.93758 0.65946 1.00000
Ba4 Ba 0.48797 0.06242 0.15946 1.00000
H1 H 0.18735 0.75129 0.90341 1.00000
H2 H 0.31265 0.24871 0.40341 1.00000
H3 H 0.68735 0.74871 0.09659 1.00000
H4 H 0.81265 0.25129 0.59659 1.00000
H5 H 0.46023 0.57860 0.63855 1.00000
H6 H 0.03977 0.42140 0.13855 1.00000
H7 H 0.96023 0.92140 0.36145 1.00000
H8 H 0.53977 0.07860 0.86145 1.00000
S1 S 0.55801 0.71372 0.81614 1.00000
S2 S 0.94199 0.28628 0.31614 1.00000
S3 S 0.05801 0.78628 0.18386 1.00000
S4 S 0.44199 0.21372 0.68386 1.00000
S5 S 0.05700 0.58057 0.56789 1.00000
S6 S 0.44300 0.41943 0.06789 1.00000
S7 S 0.55700 0.91943 0.43211 1.00000
S8 S 0.94300 0.08057 0.93211 1.00000
O1 O 0.51956 0.81914 0.74965 1.00000
O2 O 0.98044 0.18086 0.24965 1.00000
O3 O 0.01956 0.68086 0.25035 1.00000
O4 O 0.48044 0.31914 0.75035 1.00000
O5 O 0.84737 0.69631 0.85038 1.00000
O6 O 0.65263 0.30369 0.35038 1.00000
O7 O 0.34737 0.80369 0.14962 1.00000
O8 O 0.15263 0.19631 0.64962 1.00000
O9 O 0.44490 0.60004 0.77171 1.00000
O10 O 0.05510 0.39996 0.27171 1.00000
O11 O 0.94490 0.89996 0.22829 1.00000
O12 O 0.55510 0.10004 0.72829 1.00000
O13 O 0.39024 0.73819 0.91755 1.00000
O14 O 0.10976 0.26181 0.41755 1.00000
O15 O 0.89024 0.76181 0.08245 1.00000
O16 O 0.60976 0.23819 0.58245 1.00000
O17 O 0.99559 0.55770 0.46058 1.00000
O18 O 0.50441 0.44230 0.96058 1.00000
O19 O 0.49559 0.94230 0.53942 1.00000
O20 O 0.00441 0.05770 0.03942 1.00000
O21 O 0.98466 0.70327 0.60089 1.00000
O22 O 0.51534 0.29673 0.10089 1.00000
O23 O 0.48466 0.79673 0.39911 1.00000
O24 O 0.01534 0.20327 0.89911 1.00000
O25 O 0.54950 0.51339 0.13611 1.00000
O26 O 0.95050 0.48661 0.63611 1.00000
O27 O 0.04950 0.98661 0.86389 1.00000
O28 O 0.45050 0.01339 0.36389 1.00000
O29 O 0.39179 0.56931 0.56735 1.00000
O30 O 0.10821 0.43069 0.06735 1.00000
O31 O 0.89179 0.93069 0.43265 1.00000
O32 O 0.60821 0.06931 0.93265 1.00000
