Ba3B(ClO)3

Alexandria ALEX

Alex-ID: agm008948705 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba3B(ClO)3

Alex-ID

agm008948705

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

964.95

Å³

晶胞参数 a

9.2219

晶胞参数 b

9.3231

晶胞参数 c

12.8369

α 角

98.96

β 角

91.33

γ 角

117.10

组成

元素组成（原子分数）

组成信息

化学式

Ba3B(ClO)3

12.00 · 30.0%

4.00 · 10.0%

12.00 · 30.0%

能量与稳定性

凸包上方能量

0.0148

eV/atom

形成能

-3.0687

eV/atom

校正后总能量

-247.0763

原始总能量

-238.6488

电子结构

间接带隙

3.9295

直接带隙

3.9699

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

AB3C3D3_3_spg2

分解产物

Ba2BClO3 BaCl2

计算时间

2024-08-25 14:56:17.577335

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: agm008948705).

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 agm008948705
data_agm008948705
_cell_length_a     9.22188
_cell_length_b     9.32309
_cell_length_c     12.83692
_cell_angle_alpha  98.95774
_cell_angle_beta   91.32952
_cell_angle_gamma  117.09889
_cell_volume       964.95385
_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 0.98029 0.33930 0.10321 1.00000
  Ba2 Ba 0.01971 0.66070 0.89679 1.00000
  Ba3 Ba 0.41318 0.23051 0.01496 1.00000
  Ba4 Ba 0.58682 0.76949 0.98504 1.00000
  Ba5 Ba 0.47314 0.62162 0.25342 1.00000
  Ba6 Ba 0.52686 0.37838 0.74658 1.00000
  Ba7 Ba 0.02562 0.25279 0.42400 1.00000
  Ba8 Ba 0.97438 0.74721 0.57600 1.00000
  Ba9 Ba 0.50200 0.18177 0.36606 1.00000
  Ba10 Ba 0.49800 0.81823 0.63394 1.00000
  Ba11 Ba 0.00782 0.81355 0.24053 1.00000
  Ba12 Ba 0.99218 0.18645 0.75947 1.00000
  B1 B 0.25961 0.26111 0.26018 1.00000
  B2 B 0.74039 0.73889 0.73982 1.00000
  B3 B 0.75852 0.57638 0.05466 1.00000
  B4 B 0.24148 0.42362 0.94534 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.50000 1.00000
  Cl3 Cl 0.72284 0.05965 0.22291 1.00000
  Cl4 Cl 0.27716 0.94035 0.77709 1.00000
  Cl5 Cl 0.87078 0.48257 0.35777 1.00000
  Cl6 Cl 0.12922 0.51743 0.64223 1.00000
  Cl7 Cl 0.68594 0.12603 0.90839 1.00000
  Cl8 Cl 0.31406 0.87397 0.09161 1.00000
  Cl9 Cl 0.80043 0.86926 0.41949 1.00000
  Cl10 Cl 0.19957 0.13074 0.58051 1.00000
  Cl11 Cl 0.30393 0.81311 0.40804 1.00000
  Cl12 Cl 0.69607 0.18689 0.59196 1.00000
  O1 O 0.41115 0.30741 0.22056 1.00000
  O2 O 0.58885 0.69259 0.77944 1.00000
  O3 O 0.19493 0.12549 0.30931 1.00000
  O4 O 0.80507 0.87451 0.69069 1.00000
  O5 O 0.90232 0.56800 0.07882 1.00000
  O6 O 0.09768 0.43200 0.92118 1.00000
  O7 O 0.70827 0.66319 0.13135 1.00000
  O8 O 0.29173 0.33681 0.86865 1.00000
  O9 O 0.32429 0.48722 0.04651 1.00000
  O10 O 0.67571 0.51278 0.95349 1.00000
  O11 O 0.18254 0.35958 0.26184 1.00000
  O12 O 0.81746 0.64042 0.73816 1.00000

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