Ba(H2O3)2

Alexandria ALEX

Alex-ID: agm005281270 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba(H2O3)2

Alex-ID

agm005281270

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

251.58

Å³

晶胞参数 a

6.0076

晶胞参数 b

6.1898

晶胞参数 c

6.8222

α 角

95.85

β 角

92.48

γ 角

93.51

组成

元素组成（原子分数）

组成信息

化学式

Ba(H2O3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.1596

eV/atom

形成能

-1.3527

eV/atom

校正后总能量

-119.0211

原始总能量

-110.5936

电子结构

间接带隙

2.6984

直接带隙

2.7579

费米能级态密度

0.0000

总磁矩

0.0749

μB

其他信息

原型 ID

AB4C6_105_spg1

分解产物

BaH4O3 BaH8O5 BaO10

计算时间

2023-05-08 22:30:49.787991

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005281270).

文献引用

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

BibTeX

@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...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005281270
data_agm005281270
_cell_length_a     6.00759
_cell_length_b     6.18976
_cell_length_c     6.82220
_cell_angle_alpha  95.84760
_cell_angle_beta   92.47856
_cell_angle_gamma  93.50748
_cell_volume       251.58130
_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 0.14703 0.81206 0.26416 1.00000
  Ba2 Ba 0.89377 0.22704 0.81787 1.00000
  H1 H 0.89897 0.67524 0.72368 1.00000
  H2 H 0.63750 0.05931 0.21393 1.00000
  H3 H 0.64284 0.75250 0.98853 1.00000
  H4 H 0.54437 0.09401 0.52394 1.00000
  H5 H 0.36638 0.28734 0.10218 1.00000
  H6 H 0.69533 0.66493 0.44252 1.00000
  H7 H 0.04981 0.36392 0.38479 1.00000
  H8 H 0.35417 0.95867 0.79524 1.00000
  O1 O 0.93635 0.77646 0.86757 1.00000
  O2 O 0.27608 0.01298 0.66846 1.00000
  O3 O 0.06265 0.23495 0.19049 1.00000
  O4 O 0.72286 0.97628 0.39786 1.00000
  O5 O 0.78533 0.65972 0.99332 1.00000
  O6 O 0.44414 0.18021 0.61865 1.00000
  O7 O 0.23188 0.37761 0.10156 1.00000
  O8 O 0.58976 0.76441 0.37749 1.00000
  O9 O 0.84434 0.53379 0.56366 1.00000
  O10 O 0.56360 0.10948 0.08320 1.00000
  O11 O 0.07335 0.47262 0.51530 1.00000
  O12 O 0.45970 0.90087 0.98083 1.00000

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