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Ba5(HCl)2

Alexandria ALEX

Alex-ID: agm007145501 · 空间群: Imma (#74)

基础信息

化学式
Ba5(HCl)2
Alex-ID
agm007145501
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
690.13
ų
晶胞参数 a
17.7826
Å
晶胞参数 b
17.7826
Å
晶胞参数 c
8.9473
Å
α 角
75.47
°
β 角
75.47
°
γ 角
14.60
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5(HCl)2
Ba
10.00 · 55.6%
H
4.00 · 22.2%
Cl
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1585
eV/atom
形成能
-1.0540
eV/atom
校正后总能量
-56.1732
eV
原始总能量
-56.1732
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
14.8999
总磁矩
3.4883
μB

其他信息

原型 ID

A2B2C5_682_spg46

分解产物

BaHCl Ba

计算时间

2024-03-21 08:14:28

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: agm007145501).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007145501
data_agm007145501
_cell_length_a     17.78256
_cell_length_b     17.78256
_cell_length_c     8.94729
_cell_angle_alpha  75.46870
_cell_angle_beta   75.46870
_cell_angle_gamma  14.60317
_cell_volume       690.13327
_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 0.31519 0.31212 0.18508 1.00000
  Ba2 Ba 0.68788 0.68481 0.31492 1.00000
  Ba3 Ba 0.31212 0.31519 0.68508 1.00000
  Ba4 Ba 0.68481 0.68788 0.81492 1.00000
  Ba5 Ba 0.10312 0.09873 0.14998 1.00000
  Ba6 Ba 0.89688 0.90127 0.85002 1.00000
  Ba7 Ba 0.09873 0.10312 0.64998 1.00000
  Ba8 Ba 0.90127 0.89688 0.35002 1.00000
  Ba9 Ba 0.50000 0.50000 0.00000 1.00000
  Ba10 Ba 0.50000 0.50000 0.50000 1.00000
  H1 H 0.64809 0.64589 0.60418 1.00000
  H2 H 0.35191 0.35411 0.39582 1.00000
  H3 H 0.64589 0.64809 0.10418 1.00000
  H4 H 0.35411 0.35191 0.89582 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00008 0.99992 0.25000 1.00000
  Cl4 Cl 0.99992 0.00008 0.75000 1.00000
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