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BeAl2Cu7Ge2

Alexandria ALEX

Alex-ID: agm004590318 · 空间群: Cmmm (#65)

基础信息

化学式
BeAl2Cu7Ge2
Alex-ID
agm004590318
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
161.41
ų
晶胞参数 a
3.8203
Å
晶胞参数 b
3.8204
Å
晶胞参数 c
12.2576
Å
α 角
72.89
°
β 角
72.89
°
γ 角
93.22
°

组成

元素组成(原子分数)
组成信息
化学式
BeAl2Cu7Ge2
Be
1.00 · 8.3%
Al
2.00 · 16.7%
Cu
7.00 · 58.3%
Ge
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1758
eV/atom
形成能
0.0628
eV/atom
校正后总能量
-48.8179
eV
原始总能量
-48.8179
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7146
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C2D7_155_spg65

分解产物

AlCu3 Ge Cu Be2Cu

计算时间

2022-06-26 11:22:12.845560

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: agm004590318).

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 agm004590318
data_agm004590318
_cell_length_a     3.82033
_cell_length_b     3.82037
_cell_length_c     12.25761
_cell_angle_alpha  72.88902
_cell_angle_beta   72.88898
_cell_angle_gamma  93.22124
_cell_volume       161.40549
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.80444 0.80444 0.69569 1.00000
  Al2 Al 0.19556 0.19556 0.30431 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.24608 0.24608 0.50011 1.00000
  Cu3 Cu 0.75392 0.75392 0.49989 1.00000
  Cu4 Cu 0.85570 0.35430 0.14462 1.00000
  Cu5 Cu 0.35430 0.85570 0.14462 1.00000
  Cu6 Cu 0.64570 0.14430 0.85538 1.00000
  Cu7 Cu 0.14430 0.64570 0.85538 1.00000
  Ge1 Ge 0.69272 0.69272 0.30680 1.00000
  Ge2 Ge 0.30728 0.30728 0.69320 1.00000
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