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BaCu2

Alexandria ALEX

Alex-ID: agm005437956 · 空间群: I4/mcm (#140)

基础信息

化学式
BaCu2
Alex-ID
agm005437956
元素数
2
位点数
6
空间群
I4/mcm (#140)
晶系
tetragonal
体积
139.93
ų
晶胞参数 a
6.3975
Å
晶胞参数 b
6.3975
Å
晶胞参数 c
6.3975
Å
α 角
132.43
°
β 角
132.43
°
γ 角
69.55
°

组成

元素组成(原子分数)
组成信息
化学式
BaCu2
Ba
2.00 · 33.3%
Cu
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.2473
eV/atom
形成能
0.2204
eV/atom
校正后总能量
-19.1629
eV
原始总能量
-19.1629
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
4.4833
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_2527_spg140

分解产物

BaCu Cu

计算时间

2023-03-20 16:51:47.560562

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: agm005437956).

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 agm005437956
data_agm005437956
_cell_length_a     6.39747
_cell_length_b     6.39747
_cell_length_c     6.39747
_cell_angle_alpha  132.42858
_cell_angle_beta   132.42858
_cell_angle_gamma  69.55297
_cell_volume       139.93419
_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 0.75000 0.75000 0.00000 1.00000
  Ba2 Ba 0.25000 0.25000 0.00000 1.00000
  Cu1 Cu 0.16678 0.66678 0.83357 1.00000
  Cu2 Cu 0.83322 0.33322 0.16643 1.00000
  Cu3 Cu 0.66678 0.83322 0.50000 1.00000
  Cu4 Cu 0.33322 0.16678 0.50000 1.00000
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