导航

HEAS Data Platform · 材料科学计算数据库

BaCl2O

Alexandria ALEX

Alex-ID: agm005290950 · 空间群: Pnma (#62)

基础信息

化学式
BaCl2O
Alex-ID
agm005290950
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
471.07
ų
晶胞参数 a
5.1601
Å
晶胞参数 b
8.1697
Å
晶胞参数 c
11.1744
Å
α 角
90.00
°
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
BaCl2O
Ba
4.00 · 25.0%
Cl
8.00 · 50.0%
O
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.5209
eV/atom
形成能
-1.8416
eV/atom
校正后总能量
-67.0202
eV
原始总能量
-64.2111
eV

电子结构

间接带隙
1.0496
eV
直接带隙
1.0539
eV
费米能级态密度
-0.0541
总磁矩
7.9020
μB

其他信息

原型 ID

ABC2_6944_spg62

分解产物

Ba(ClO3)2 BaCl2

计算时间

2023-05-07 11:01:55.365526

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: agm005290950).

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 agm005290950
data_agm005290950
_cell_length_a     5.16011
_cell_length_b     8.16967
_cell_length_c     11.17444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       471.07474
_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 0.25000 0.36962 0.67789 1.00000
  Ba2 Ba 0.25000 0.13038 0.17789 1.00000
  Ba3 Ba 0.75000 0.63038 0.32211 1.00000
  Ba4 Ba 0.75000 0.86962 0.82211 1.00000
  Cl1 Cl 0.25000 0.39615 0.38970 1.00000
  Cl2 Cl 0.25000 0.10385 0.88970 1.00000
  Cl3 Cl 0.75000 0.60385 0.61030 1.00000
  Cl4 Cl 0.75000 0.89615 0.11030 1.00000
  Cl5 Cl 0.25000 0.85678 0.38246 1.00000
  Cl6 Cl 0.25000 0.64322 0.88246 1.00000
  Cl7 Cl 0.75000 0.14322 0.61754 1.00000
  Cl8 Cl 0.75000 0.35678 0.11754 1.00000
  O1 O 0.25000 0.86885 0.74031 1.00000
  O2 O 0.25000 0.63115 0.24031 1.00000
  O3 O 0.75000 0.13115 0.25969 1.00000
  O4 O 0.75000 0.36885 0.75969 1.00000
获取直接链接