Ba2AlH10ClO8

Alexandria ALEX

Alex-ID: agm006323637 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2AlH10ClO8

Alex-ID

agm006323637

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

277.73

Å³

晶胞参数 a

5.9547

晶胞参数 b

6.2422

晶胞参数 c

8.7770

α 角

76.24

β 角

82.02

γ 角

61.26

组成

元素组成（原子分数）

组成信息

化学式

Ba2AlH10ClO8

2.00 · 9.1%

1.00 · 4.5%

10.00 · 45.5%

1.00 · 4.5%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0384

eV/atom

形成能

-1.9591

eV/atom

校正后总能量

-124.0078

原始总能量

-118.3895

电子结构

间接带隙

3.6978

直接带隙

3.7215

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8E10_20_spg2

分解产物

BaH8O5 BaH5ClO3 BaAl2O4 H2O

计算时间

2024-04-07 01:44:11

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: agm006323637).

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 agm006323637
data_agm006323637
_cell_length_a     5.95469
_cell_length_b     6.24224
_cell_length_c     8.77698
_cell_angle_alpha  76.23950
_cell_angle_beta   82.01561
_cell_angle_gamma  61.26169
_cell_volume       277.73448
_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 0.67182 0.63053 0.10358 1.00000
  Ba2 Ba 0.32818 0.36947 0.89642 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.68985 0.06318 0.22820 1.00000
  H2 H 0.13741 0.63173 0.23190 1.00000
  H3 H 0.17133 0.06766 0.22602 1.00000
  H4 H 0.31015 0.93682 0.77180 1.00000
  H5 H 0.86259 0.36827 0.76810 1.00000
  H6 H 0.82867 0.93234 0.77398 1.00000
  H7 H 0.28685 0.71127 0.45871 1.00000
  H8 H 0.54712 0.72016 0.46800 1.00000
  H9 H 0.71315 0.28873 0.54129 1.00000
  H10 H 0.45288 0.27984 0.53200 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  O1 O 0.68518 0.05612 0.11953 1.00000
  O2 O 0.18879 0.66687 0.12204 1.00000
  O3 O 0.08317 0.16207 0.12805 1.00000
  O4 O 0.31482 0.94388 0.88047 1.00000
  O5 O 0.81121 0.33313 0.87796 1.00000
  O6 O 0.91683 0.83793 0.87195 1.00000
  O7 O 0.40256 0.77498 0.40076 1.00000
  O8 O 0.59744 0.22502 0.59924 1.00000

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