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CaBe5Au7

Alexandria ALEX

Alex-ID: agm003679930 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
CaBe5Au7
Alex-ID
agm003679930
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
196.63
ų
晶胞参数 a
5.0836
Å
晶胞参数 b
6.7189
Å
晶胞参数 c
6.7189
Å
α 角
81.00
°
β 角
67.77
°
γ 角
67.77
°

组成

元素组成（原子分数）
组成信息
化学式
CaBe5Au7
Ca
1.00 · 7.7%
Be
5.00 · 38.5%
Au
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.0317
eV/atom
形成能
-0.2516
eV/atom
校正后总能量
-46.8455
eV
原始总能量
-46.8455
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
3.5412
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C7_34_spg44

分解产物

CaBe3Au5 BeAu

计算时间

2022-04-10 05:53:47.684919

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: agm003679930).

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 agm003679930
data_agm003679930
_cell_length_a     5.08357
_cell_length_b     6.71892
_cell_length_c     6.71892
_cell_angle_alpha  81.00489
_cell_angle_beta   67.77141
_cell_angle_gamma  67.77141
_cell_volume       196.62528
_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
  Ca1 Ca 0.99102 0.00898 0.00898 1.00000
  Be1 Be 0.50125 0.99090 0.49681 1.00000
  Be2 Be 0.01104 0.99090 0.49681 1.00000
  Be3 Be 0.50125 0.49681 0.99090 1.00000
  Be4 Be 0.01104 0.49681 0.99090 1.00000
  Be5 Be 0.73419 0.76581 0.76581 1.00000
  Au1 Au 0.65169 0.34831 0.34831 1.00000
  Au2 Au 0.31976 0.68024 0.68024 1.00000
  Au3 Au 0.97293 0.36509 0.68904 1.00000
  Au4 Au 0.97293 0.68904 0.36509 1.00000
  Au5 Au 0.27104 0.22896 0.22896 1.00000
  Au6 Au 0.53092 0.77665 0.16151 1.00000
  Au7 Au 0.53092 0.16151 0.77665 1.00000
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