Ba(H8O5)2

Alexandria ALEX

Alex-ID: agm005241785 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

Ba(H8O5)2

Alex-ID

agm005241785

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

481.44

Å³

晶胞参数 a

6.4879

晶胞参数 b

6.4997

晶胞参数 c

11.4169

α 角

89.92

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba(H8O5)2

2.00 · 3.7%

32.00 · 59.3%

20.00 · 37.0%

能量与稳定性

凸包上方能量

0.0070

eV/atom

形成能

-1.4883

eV/atom

校正后总能量

-287.0478

原始总能量

-273.0020

电子结构

间接带隙

3.8029

直接带隙

3.8051

费米能级态密度

0.0000

总磁矩

0.2569

μB

其他信息

原型 ID

AB10C16_12_spg7

分解产物

BaH8O5 BaO10 H2O

计算时间

2022-12-16 14:47:21.430273

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: agm005241785).

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 agm005241785
data_agm005241785
_cell_length_a     6.48795
_cell_length_b     6.49968
_cell_length_c     11.41687
_cell_angle_alpha  89.91683
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       481.44392
_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 0.00225 0.00038 0.25125 1.00000
  Ba2 Ba 0.99775 0.00038 0.75125 1.00000
  H1 H 0.96333 0.53915 0.37464 1.00000
  H2 H 0.72380 0.59425 0.35426 1.00000
  H3 H 0.27991 0.40032 0.35695 1.00000
  H4 H 0.15044 0.33156 0.47083 1.00000
  H5 H 0.40307 0.71786 0.35735 1.00000
  H6 H 0.33230 0.84890 0.47019 1.00000
  H7 H 0.54028 0.03554 0.37479 1.00000
  H8 H 0.59650 0.27439 0.35399 1.00000
  H9 H 0.27620 0.59425 0.85426 1.00000
  H10 H 0.03667 0.53915 0.87464 1.00000
  H11 H 0.72009 0.40032 0.85695 1.00000
  H12 H 0.84956 0.33156 0.97083 1.00000
  H13 H 0.59693 0.71786 0.85735 1.00000
  H14 H 0.66770 0.84890 0.97019 1.00000
  H15 H 0.40350 0.27439 0.85399 1.00000
  H16 H 0.45972 0.03554 0.87479 1.00000
  H17 H 0.03647 0.46160 0.62778 1.00000
  H18 H 0.27601 0.40661 0.64820 1.00000
  H19 H 0.71986 0.60057 0.64538 1.00000
  H20 H 0.84936 0.66935 0.53152 1.00000
  H21 H 0.59691 0.28326 0.64531 1.00000
  H22 H 0.66770 0.15220 0.53250 1.00000
  H23 H 0.45986 0.96549 0.62794 1.00000
  H24 H 0.40359 0.72658 0.64876 1.00000
  H25 H 0.96353 0.46160 0.12778 1.00000
  H26 H 0.72399 0.40661 0.14820 1.00000
  H27 H 0.28014 0.60057 0.14538 1.00000
  H28 H 0.15064 0.66935 0.03152 1.00000
  H29 H 0.40309 0.28326 0.14531 1.00000
  H30 H 0.33230 0.15220 0.03250 1.00000
  H31 H 0.54014 0.96549 0.12794 1.00000
  H32 H 0.59641 0.72658 0.14876 1.00000
  O1 O 0.50211 0.49804 0.31667 1.00000
  O2 O 0.49789 0.49804 0.81667 1.00000
  O3 O 0.49764 0.50283 0.68584 1.00000
  O4 O 0.50236 0.50283 0.18584 1.00000
  O5 O 0.86144 0.65462 0.38029 1.00000
  O6 O 0.14240 0.34071 0.38326 1.00000
  O7 O 0.34292 0.85555 0.38268 1.00000
  O8 O 0.65603 0.13716 0.38086 1.00000
  O9 O 0.13856 0.65462 0.88029 1.00000
  O10 O 0.85760 0.34071 0.88326 1.00000
  O11 O 0.65708 0.85555 0.88268 1.00000
  O12 O 0.34397 0.13716 0.88086 1.00000
  O13 O 0.13841 0.34621 0.62212 1.00000
  O14 O 0.85731 0.66024 0.61909 1.00000
  O15 O 0.65698 0.14550 0.62000 1.00000
  O16 O 0.34412 0.86384 0.62187 1.00000
  O17 O 0.86159 0.34621 0.12212 1.00000
  O18 O 0.14269 0.66024 0.11909 1.00000
  O19 O 0.34302 0.14550 0.12000 1.00000
  O20 O 0.65588 0.86384 0.12187 1.00000

获取直接链接