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Ba4GeAs

Alexandria ALEX

Alex-ID: agm070403290 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ba4GeAs
Alex-ID
agm070403290
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
255.79
ų
晶胞参数 a
5.6568
Å
晶胞参数 b
5.6568
Å
晶胞参数 c
7.9938
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba4GeAs
Ba
4.00 · 66.7%
Ge
1.00 · 16.7%
As
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0250
eV/atom
形成能
-0.6745
eV/atom
校正后总能量
-21.0046
eV
原始总能量
-21.0046
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
1.8870
总磁矩
0.9688
μB

其他信息

原型 ID

ABC4_688_spg10

分解产物

Ba2Ge Ba20As13 Ba

计算时间

2025-04-16 00:46:15

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: agm070403290).

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 agm070403290
data_agm070403290
_cell_length_a     5.65677
_cell_length_b     5.65677
_cell_length_c     7.99381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.79457
_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 0.00000 0.24967 1.00000
  Ba2 Ba 0.50000 0.00000 0.75033 1.00000
  Ba3 Ba 0.00000 0.50000 0.75033 1.00000
  Ba4 Ba 0.00000 0.50000 0.24967 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
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