Ba2AlH8S2Br(O6F)2

Alexandria ALEX

Alex-ID: agm006252147 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Ba2AlH8S2Br(O6F)2

Alex-ID

agm006252147

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

378.01

Å³

晶胞参数 a

8.9361

晶胞参数 b

8.9361

晶胞参数 c

8.9361

α 角

132.72

β 角

132.72

γ 角

69.09

组成

元素组成（原子分数）

组成信息

化学式

Ba2AlH8S2Br(O6F)2

2.00 · 7.1%

1.00 · 3.6%

8.00 · 28.6%

2.00 · 7.1%

1.00 · 3.6%

12.00 · 42.9%

2.00 · 7.1%

能量与稳定性

凸包上方能量

0.0330

eV/atom

形成能

-2.2111

eV/atom

校正后总能量

-167.6869

原始总能量

-157.9325

电子结构

间接带隙

4.7850

直接带隙

4.7850

费米能级态密度

0.0000

总磁矩

0.1758

μB

其他信息

原型 ID

ABC2D2E2F8G12_0_spg87

分解产物

AlH12(BrO2)3 H2O AlF3 BaSO4

计算时间

2025-01-14 22:02:52

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: agm006252147).

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 agm006252147
data_agm006252147
_cell_length_a     8.93610
_cell_length_b     8.93610
_cell_length_c     8.93610
_cell_angle_alpha  132.72139
_cell_angle_beta   132.72139
_cell_angle_gamma  69.09203
_cell_volume       378.00572
_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 0.71546 0.71546 0.00000 1.00000
  Ba2 Ba 0.28454 0.28454 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.72594 0.14745 0.76284 1.00000
  H2 H 0.38461 0.96311 0.23716 1.00000
  H3 H 0.14745 0.38461 0.42151 1.00000
  H4 H 0.96311 0.72594 0.57849 1.00000
  H5 H 0.27406 0.85255 0.23716 1.00000
  H6 H 0.61539 0.03689 0.76284 1.00000
  H7 H 0.85255 0.61539 0.57849 1.00000
  H8 H 0.03689 0.27406 0.42151 1.00000
  S1 S 0.75000 0.25000 0.50000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  O1 O 0.57587 0.06528 0.25907 1.00000
  O2 O 0.80621 0.31680 0.74093 1.00000
  O3 O 0.06528 0.80621 0.48942 1.00000
  O4 O 0.31680 0.57587 0.51058 1.00000
  O5 O 0.42413 0.93472 0.74093 1.00000
  O6 O 0.19379 0.68320 0.25907 1.00000
  O7 O 0.93472 0.19379 0.51058 1.00000
  O8 O 0.68320 0.42413 0.48942 1.00000
  O9 O 0.72904 0.04077 0.76982 1.00000
  O10 O 0.27096 0.95923 0.23018 1.00000
  O11 O 0.04077 0.27096 0.31173 1.00000
  O12 O 0.95923 0.72904 0.68827 1.00000
  F1 F 0.88358 0.88358 0.00000 1.00000
  F2 F 0.11642 0.11642 0.00000 1.00000

获取直接链接