Ba(H8O5)2

Alexandria ALEX

Alex-ID: agm005286584 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba(H8O5)2

Alex-ID

agm005286584

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

500.30

Å³

晶胞参数 a

6.5716

晶胞参数 b

6.6634

晶胞参数 c

11.4596

α 角

91.05

β 角

90.51

γ 角

94.27

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

0.0453

eV/atom

形成能

-1.4500

eV/atom

校正后总能量

-284.9795

原始总能量

-270.9337

电子结构

间接带隙

3.7047

直接带隙

3.7197

费米能级态密度

0.0000

总磁矩

0.0733

μB

其他信息

原型 ID

AB10C16_32_spg1

分解产物

BaH8O5 BaO10 H2O

计算时间

2023-03-22 07:44:16.507578

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: agm005286584).

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 agm005286584
data_agm005286584
_cell_length_a     6.57157
_cell_length_b     6.66339
_cell_length_c     11.45965
_cell_angle_alpha  91.05303
_cell_angle_beta   90.50526
_cell_angle_gamma  94.26780
_cell_volume       500.30352
_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 0.00864 0.04052 0.50937 1.00000
  Ba2 Ba 0.98868 0.96456 0.00958 1.00000
  H1 H 0.45513 0.40737 0.43623 1.00000
  H2 H 0.41567 0.62389 0.95413 1.00000
  H3 H 0.60947 0.79406 0.63160 1.00000
  H4 H 0.67441 0.96184 0.73326 1.00000
  H5 H 0.44116 0.09986 0.65132 1.00000
  H6 H 0.39584 0.32948 0.63089 1.00000
  H7 H 0.73739 0.46919 0.60051 1.00000
  H8 H 0.89284 0.43386 0.49823 1.00000
  H9 H 0.05235 0.62030 0.64625 1.00000
  H10 H 0.28922 0.66353 0.63160 1.00000
  H11 H 0.56207 0.23713 0.09824 1.00000
  H12 H 0.59114 0.06468 0.00569 1.00000
  H13 H 0.24200 0.79825 0.23945 1.00000
  H14 H 0.39464 0.91637 0.14909 1.00000
  H15 H 0.87947 0.61116 0.19753 1.00000
  H16 H 0.65534 0.60495 0.13594 1.00000
  H17 H 0.07267 0.32755 0.24064 1.00000
  H18 H 0.26483 0.37457 0.14838 1.00000
  H19 H 0.32015 0.19664 0.29538 1.00000
  H20 H 0.48846 0.07761 0.36413 1.00000
  H21 H 0.71072 0.83536 0.28636 1.00000
  H22 H 0.60859 0.77078 0.40355 1.00000
  H23 H 0.04491 0.59155 0.36640 1.00000
  H24 H 0.26188 0.66698 0.41520 1.00000
  H25 H 0.79400 0.36045 0.32971 1.00000
  H26 H 0.25354 0.77671 0.80388 1.00000
  H27 H 0.44154 0.90865 0.86840 1.00000
  H28 H 0.63281 0.17574 0.84671 1.00000
  H29 H 0.20713 0.24405 0.79211 1.00000
  H30 H 0.27634 0.35346 0.90928 1.00000
  H31 H 0.74488 0.54182 0.91597 1.00000
  H32 H 0.96754 0.48351 0.87920 1.00000
  O1 O 0.49600 0.54626 0.59246 1.00000
  O2 O 0.49463 0.46565 0.09325 1.00000
  O3 O 0.47673 0.55292 0.46354 1.00000
  O4 O 0.48371 0.49391 0.96570 1.00000
  O5 O 0.66530 0.93614 0.64392 1.00000
  O6 O 0.33008 0.19313 0.65454 1.00000
  O7 O 0.87975 0.42919 0.58608 1.00000
  O8 O 0.16376 0.72967 0.65798 1.00000
  O9 O 0.59643 0.09057 0.09230 1.00000
  O10 O 0.26656 0.82894 0.15647 1.00000
  O11 O 0.78063 0.70249 0.17028 1.00000
  O12 O 0.16243 0.26948 0.17947 1.00000
  O13 O 0.38547 0.17946 0.37380 1.00000
  O14 O 0.67159 0.89170 0.36504 1.00000
  O15 O 0.14005 0.72010 0.37791 1.00000
  O16 O 0.93426 0.37234 0.35862 1.00000
  O17 O 0.31294 0.81517 0.88228 1.00000
  O18 O 0.65567 0.03602 0.86276 1.00000
  O19 O 0.15404 0.28298 0.86965 1.00000
  O20 O 0.88269 0.59745 0.89407 1.00000

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