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Ba8GeAu2

Alexandria ALEX

Alex-ID: agm005994542 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Ba8GeAu2
Alex-ID
agm005994542
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
528.18
ų
晶胞参数 a
7.6618
Å
晶胞参数 b
8.8061
Å
晶胞参数 c
8.8061
Å
α 角
110.25
°
β 角
100.53
°
γ 角
100.53
°

组成

元素组成（原子分数）
组成信息
化学式
Ba8GeAu2
Ge
1.00 · 9.1%
Au
2.00 · 18.2%
Ba
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0916
eV/atom
形成能
-0.3322
eV/atom
校正后总能量
-30.2080
eV
原始总能量
-30.2080
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
12.9874
总磁矩
0.0014
μB

其他信息

原型 ID

AB2C8_1594_spg8

分解产物

Ba3Au Ba2Ge

计算时间

2023-10-19 04:33:08.281839

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: agm005994542).

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 agm005994542
data_agm005994542
_cell_length_a     7.66181
_cell_length_b     8.80608
_cell_length_c     8.80608
_cell_angle_alpha  110.24624
_cell_angle_beta   100.53435
_cell_angle_gamma  100.53435
_cell_volume       528.18066
_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
  Ge1 Ge 0.23253 0.01975 0.01975 1.00000
  Au1 Au 0.47811 0.68327 0.32382 1.00000
  Au2 Au 0.47811 0.32382 0.68327 1.00000
  Ba1 Ba 0.58676 0.34671 0.07558 1.00000
  Ba2 Ba 0.58676 0.07558 0.34671 1.00000
  Ba3 Ba 0.18606 0.35623 0.35623 1.00000
  Ba4 Ba 0.98376 0.18965 0.80587 1.00000
  Ba5 Ba 0.98376 0.80587 0.18965 1.00000
  Ba6 Ba 0.77955 0.64375 0.64375 1.00000
  Ba7 Ba 0.35214 0.93123 0.65809 1.00000
  Ba8 Ba 0.35214 0.65809 0.93123 1.00000
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