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Ba5As4

Alexandria ALEX

Alex-ID: agm005504232 · 空间群: I4/mmm (#139)

基础信息

化学式
Ba5As4
Alex-ID
agm005504232
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
351.83
ų
晶胞参数 a
8.3797
Å
晶胞参数 b
8.3797
Å
晶胞参数 c
8.3797
Å
α 角
96.53
°
β 角
96.53
°
γ 角
140.57
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5As4
Ba
5.00 · 55.6%
As
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.6277
eV/atom
形成能
-0.4699
eV/atom
校正后总能量
-32.4413
eV
原始总能量
-32.4413
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
7.7448
总磁矩
0.8168
μB

其他信息

原型 ID

A4B5_52_spg139

分解产物

Ba5As4

计算时间

2023-03-19 11:50:07.215048

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: agm005504232).

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 agm005504232
data_agm005504232
_cell_length_a     8.37968
_cell_length_b     8.37968
_cell_length_c     8.37968
_cell_angle_alpha  96.53492
_cell_angle_beta   96.53492
_cell_angle_gamma  140.56832
_cell_volume       351.82523
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.31126 0.68874 0.00000 1.00000
  Ba3 Ba 0.68874 0.31126 0.00000 1.00000
  Ba4 Ba 0.68874 0.68874 0.37749 1.00000
  Ba5 Ba 0.31126 0.31126 0.62251 1.00000
  As1 As 0.26977 0.00000 0.26977 1.00000
  As2 As 0.73023 0.00000 0.73023 1.00000
  As3 As 0.00000 0.73023 0.73023 1.00000
  As4 As 0.00000 0.26977 0.26977 1.00000
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