Ba5(ZnAs)2

Alexandria ALEX

Alex-ID: agm009677643 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Ba5(ZnAs)2

Alex-ID

agm009677643

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

688.24

Å³

晶胞参数 a

9.9783

晶胞参数 b

9.9783

晶胞参数 c

8.8236

α 角

90.00

β 角

90.00

γ 角

128.43

组成

元素组成（原子分数）

组成信息

化学式

Ba5(ZnAs)2

10.00 · 55.6%

4.00 · 22.2%

能量与稳定性

凸包上方能量

0.0423

eV/atom

形成能

-0.6425

eV/atom

校正后总能量

-54.5030

原始总能量

-54.5030

电子结构

间接带隙

0.0000

直接带隙

0.0404

费米能级态密度

9.5468

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C5_59_spg64

分解产物

BaZn BaZn2 Ba20As13

计算时间

2024-04-06 15:00:41

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: agm009677643).

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 agm009677643
data_agm009677643
_cell_length_a     9.97835
_cell_length_b     9.97835
_cell_length_c     8.82358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.42824
_cell_volume       688.23781
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.67334 0.98107 0.66888 1.00000
  Ba4 Ba 0.01893 0.32666 0.33112 1.00000
  Ba5 Ba 0.51893 0.82666 0.16888 1.00000
  Ba6 Ba 0.17334 0.48107 0.83112 1.00000
  Ba7 Ba 0.32666 0.01893 0.33112 1.00000
  Ba8 Ba 0.98107 0.67334 0.66888 1.00000
  Ba9 Ba 0.48107 0.17334 0.83112 1.00000
  Ba10 Ba 0.82666 0.51893 0.16888 1.00000
  Zn1 Zn 0.59855 0.59855 0.89984 1.00000
  Zn2 Zn 0.40145 0.40145 0.10016 1.00000
  Zn3 Zn 0.90145 0.90145 0.39984 1.00000
  Zn4 Zn 0.09855 0.09855 0.60016 1.00000
  As1 As 0.30464 0.69536 0.50000 1.00000
  As2 As 0.80464 0.19536 0.00000 1.00000
  As3 As 0.69536 0.30464 0.50000 1.00000
  As4 As 0.19536 0.80464 0.00000 1.00000

获取直接链接