Ba3Ga2Cl2O5

Alexandria ALEX

Alex-ID: agm002174176 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ba3Ga2Cl2O5

Alex-ID

agm002174176

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

214.32

Å³

晶胞参数 a

4.0619

晶胞参数 b

4.0619

晶胞参数 c

13.3044

α 角

98.79

β 角

98.79

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba3Ga2Cl2O5

5.00 · 41.7%

3.00 · 25.0%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1152

eV/atom

形成能

-2.6674

eV/atom

校正后总能量

-71.1347

原始总能量

-67.6233

电子结构

间接带隙

0.7194

直接带隙

1.3083

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D5_0_spg139

分解产物

Ba4Cl6O Ba4Ga2O7 Ba3Ga4O9

计算时间

2018-06-16 01:30:19

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: agm002174176).

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 agm002174176
data_agm002174176
_cell_length_a     4.06185
_cell_length_b     4.06185
_cell_length_c     13.30437
_cell_angle_alpha  98.78657
_cell_angle_beta   98.78657
_cell_angle_gamma  89.99955
_cell_volume       214.32115
_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
  O1 O 0.08520 0.58524 0.17039 1.00000
  O2 O 0.41476 0.91480 0.82961 1.00000
  O3 O 0.91480 0.41476 0.82961 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.58524 0.08520 0.17039 1.00000
  Ba1 Ba 0.65541 0.65541 0.31064 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.34459 0.34459 0.68936 1.00000
  Ga1 Ga 0.92688 0.92688 0.85413 1.00000
  Ga2 Ga 0.07312 0.07312 0.14587 1.00000
  Cl1 Cl 0.20372 0.20372 0.40724 1.00000
  Cl2 Cl 0.79628 0.79628 0.59276 1.00000

获取直接链接