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AgGeB

Alexandria ALEX

Alex-ID: agm003037726 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
AgGeB
Alex-ID
agm003037726
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
199.21
ų
晶胞参数 a
9.0082
Å
晶胞参数 b
3.5627
Å
晶胞参数 c
6.2071
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
AgGeB
Ge
4.00 · 33.3%
B
4.00 · 33.3%
Ag
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3471
eV/atom
形成能
0.3471
eV/atom
校正后总能量
-52.4186
eV
原始总能量
-52.4186
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0413
eV
费米能级态密度
1.5898
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_1644_spg194

分解产物

Ag Ge B

计算时间

2023-03-24 08:42:51.474416

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: agm003037726).

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 agm003037726
data_agm003037726
_cell_length_a     9.00817
_cell_length_b     3.56274
_cell_length_c     6.20711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.20951
_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 0.24972 0.25000 0.13959 1.00000
  Ge2 Ge 0.25028 0.75000 0.63959 1.00000
  Ge3 Ge 0.75028 0.75000 0.86041 1.00000
  Ge4 Ge 0.74972 0.25000 0.36041 1.00000
  B1 B 0.74985 0.25000 0.68947 1.00000
  B2 B 0.75015 0.75000 0.18947 1.00000
  B3 B 0.25015 0.75000 0.31053 1.00000
  B4 B 0.24985 0.25000 0.81053 1.00000
  Ag1 Ag 0.00004 0.25000 0.74819 1.00000
  Ag2 Ag 0.49996 0.75000 0.24819 1.00000
  Ag3 Ag 0.99996 0.75000 0.25181 1.00000
  Ag4 Ag 0.50004 0.25000 0.75181 1.00000
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