Ba6Br2N3Cl

Alexandria ALEX

Alex-ID: agm005274968 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba6Br2N3Cl

Alex-ID

agm005274968

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

357.55

Å³

晶胞参数 a

11.0535

晶胞参数 b

11.0535

晶胞参数 c

8.2475

α 角

73.22

β 角

73.22

γ 角

21.79

组成

元素组成（原子分数）

组成信息

化学式

Ba6Br2N3Cl

6.00 · 50.0%

2.00 · 16.7%

3.00 · 25.0%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.0027

eV/atom

形成能

-1.3598

eV/atom

校正后总能量

-56.3116

原始总能量

-56.3116

电子结构

间接带隙

1.1630

直接带隙

1.1630

费米能级态密度

-0.0107

总磁矩

0.0004

μB

其他信息

原型 ID

AB2C3D6_89_spg12

分解产物

Ba2NCl Ba2BrN

计算时间

2023-05-05 07:26:49.174383

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: agm005274968).

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

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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 agm005274968
data_agm005274968
_cell_length_a     11.05350
_cell_length_b     11.05350
_cell_length_c     8.24748
_cell_angle_alpha  73.21553
_cell_angle_beta   73.21553
_cell_angle_gamma  21.79229
_cell_volume       357.55152
_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 0.07610 0.07610 0.31357 1.00000
  Ba2 Ba 0.74181 0.74181 0.31624 1.00000
  Ba3 Ba 0.41189 0.41189 0.30663 1.00000
  Ba4 Ba 0.92390 0.92390 0.68643 1.00000
  Ba5 Ba 0.58811 0.58811 0.69337 1.00000
  Ba6 Ba 0.25819 0.25819 0.68376 1.00000
  Br1 Br 0.66690 0.66690 0.99943 1.00000
  Br2 Br 0.33310 0.33310 0.00057 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.16547 0.16547 0.50309 1.00000
  N3 N 0.83453 0.83453 0.49691 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000

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