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Ba10Br4N5Cl

Alexandria ALEX

Alex-ID: agm021306707 · 空间群: P-1 (#2)

基础信息

化学式
Ba10Br4N5Cl
Alex-ID
agm021306707
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
600.09
ų
晶胞参数 a
7.2451
Å
晶胞参数 b
8.2792
Å
晶胞参数 c
11.0680
Å
α 角
101.01
°
β 角
109.10
°
γ 角
98.37
°

组成

元素组成(原子分数)
组成信息
化学式
Ba10Br4N5Cl
Ba
10.00 · 50.0%
Br
4.00 · 20.0%
N
5.00 · 25.0%
Cl
1.00 · 5.0%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-1.3246
eV/atom
校正后总能量
-93.4277
eV
原始总能量
-93.4277
eV

电子结构

间接带隙
1.1331
eV
直接带隙
1.1331
eV
费米能级态密度
-0.0148
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5D10_12_spg2

分解产物

Ba2NCl Ba2BrN

计算时间

2024-09-30 16:37:12.887811

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: agm021306707).

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 agm021306707
data_agm021306707
_cell_length_a     7.24507
_cell_length_b     8.27917
_cell_length_c     11.06795
_cell_angle_alpha  101.01187
_cell_angle_beta   109.09993
_cell_angle_gamma  98.37177
_cell_volume       600.09432
_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 0.01687 0.31155 0.25941 1.00000
  Ba2 Ba 0.41218 0.31264 0.06197 1.00000
  Ba3 Ba 0.21797 0.31604 0.66348 1.00000
  Ba4 Ba 0.61931 0.31496 0.46420 1.00000
  Ba5 Ba 0.81848 0.31082 0.86434 1.00000
  Ba6 Ba 0.78203 0.68396 0.33652 1.00000
  Ba7 Ba 0.18152 0.68918 0.13566 1.00000
  Ba8 Ba 0.98313 0.68845 0.74059 1.00000
  Ba9 Ba 0.38069 0.68504 0.53580 1.00000
  Ba10 Ba 0.58782 0.68736 0.93803 1.00000
  Br1 Br 0.39992 0.99963 0.80031 1.00000
  Br2 Br 0.80032 0.99949 0.60006 1.00000
  Br3 Br 0.19968 0.00051 0.39994 1.00000
  Br4 Br 0.60008 0.00037 0.19969 1.00000
  N1 N 0.39784 0.49949 0.29853 1.00000
  N2 N 0.80030 0.49899 0.09896 1.00000
  N3 N 0.60216 0.50051 0.70147 1.00000
  N4 N 0.00000 0.50000 0.50000 1.00000
  N5 N 0.19970 0.50101 0.90104 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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