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Ba2N4Cl5

Alexandria ALEX

Alex-ID: agm005669490 · 空间群: P-1 (#2)

基础信息

化学式
Ba2N4Cl5
Alex-ID
agm005669490
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
346.11
ų
晶胞参数 a
9.9111
Å
晶胞参数 b
9.8477
Å
晶胞参数 c
5.5507
Å
α 角
104.29
°
β 角
104.20
°
γ 角
41.47
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2N4Cl5
Ba
2.00 · 18.2%
N
4.00 · 36.4%
Cl
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0710
eV/atom
形成能
-1.6588
eV/atom
校正后总能量
-60.1718
eV
原始总能量
-60.1718
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0231
eV
费米能级态密度
10.2666
总磁矩
1.1021
μB

其他信息

原型 ID

A2B4C5_1000_spg2

分解产物

N2Cl N2 BaCl2

计算时间

2023-06-24 10:21:37.999670

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: agm005669490).

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 agm005669490
data_agm005669490
_cell_length_a     9.91106
_cell_length_b     9.84767
_cell_length_c     5.55066
_cell_angle_alpha  104.29223
_cell_angle_beta   104.20439
_cell_angle_gamma  41.46945
_cell_volume       346.11051
_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 0.17271 0.16821 0.68063 1.00000
  Ba2 Ba 0.82729 0.83179 0.31937 1.00000
  N1 N 0.46931 0.32012 0.37326 1.00000
  N2 N 0.53069 0.67988 0.62674 1.00000
  N3 N 0.69149 0.52295 0.62842 1.00000
  N4 N 0.30851 0.47705 0.37158 1.00000
  Cl1 Cl 0.58073 0.05478 0.80889 1.00000
  Cl2 Cl 0.41927 0.94522 0.19111 1.00000
  Cl3 Cl 0.00000 0.00000 0.50000 1.00000
  Cl4 Cl 0.04855 0.58581 0.80842 1.00000
  Cl5 Cl 0.95145 0.41419 0.19158 1.00000
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