导航

HEAS Data Platform · 材料科学计算数据库

Ba6P3BrCl2

Alexandria ALEX

Alex-ID: agm004597682 · 空间群: C2/m (#12)

基础信息

化学式
Ba6P3BrCl2
Alex-ID
agm004597682
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
445.08
ų
晶胞参数 a
4.6828
Å
晶胞参数 b
9.4991
Å
晶胞参数 c
10.5910
Å
α 角
104.01
°
β 角
102.77
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba6P3BrCl2
Ba
6.00 · 50.0%
P
3.00 · 25.0%
Br
1.00 · 8.3%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-1.7264
eV/atom
校正后总能量
-52.6632
eV
原始总能量
-52.6632
eV

电子结构

间接带隙
1.2950
eV
直接带隙
1.2950
eV
费米能级态密度
-0.0059
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ba2PBr Ba2PCl

计算时间

2022-06-28 17:54:56.558590

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: agm004597682).

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 agm004597682
data_agm004597682
_cell_length_a     4.68279
_cell_length_b     9.49913
_cell_length_c     10.59103
_cell_angle_alpha  104.00606
_cell_angle_beta   102.77208
_cell_angle_gamma  90.00000
_cell_volume       445.08495
_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 0.32525 0.93296 0.65051 1.00000
  Ba2 Ba 0.66017 0.59914 0.32035 1.00000
  Ba3 Ba 0.67475 0.06704 0.34949 1.00000
  Ba4 Ba 0.99319 0.27086 0.98638 1.00000
  Ba5 Ba 0.00681 0.72914 0.01362 1.00000
  Ba6 Ba 0.33983 0.40086 0.67965 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.83349 0.16782 0.66698 1.00000
  P3 P 0.16651 0.83218 0.33302 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.83286 0.66629 0.66571 1.00000
  Cl2 Cl 0.16714 0.33371 0.33429 1.00000
获取直接链接