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BAuC

Alexandria ALEX

Alex-ID: agm003036652 · 空间群: P2 (#3)

基础信息

化学式
BAuC
Alex-ID
agm003036652
元素数
3
位点数
6
空间群
P2 (#3)
晶系
monoclinic
体积
115.26
ų
晶胞参数 a
4.1948
Å
晶胞参数 b
5.6878
Å
晶胞参数 c
4.9716
Å
α 角
76.32
°
β 角
90.00
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
BAuC
C
2.00 · 33.3%
B
2.00 · 33.3%
Au
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.5677
eV/atom
形成能
0.5252
eV/atom
校正后总能量
-35.2059
eV
原始总能量
-35.2059
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0862
eV
费米能级态密度
0.8869
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_928_spg3

分解产物

C Au B4C

计算时间

2023-03-28 08:42:41.181469

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: agm003036652).

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 agm003036652
data_agm003036652
_cell_length_a     4.19482
_cell_length_b     5.68784
_cell_length_c     4.97162
_cell_angle_alpha  76.32206
_cell_angle_beta   90.00027
_cell_angle_gamma  90.00888
_cell_volume       115.25606
_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
  C1 C 0.03707 0.51785 0.35194 1.00000
  C2 C 0.03701 0.74249 0.31654 1.00000
  B1 B 0.02378 0.25011 0.41137 1.00000
  B2 B 0.02363 0.01027 0.25672 1.00000
  Au1 Au 0.83411 0.12906 0.83388 1.00000
  Au2 Au 0.51672 0.13041 0.33356 1.00000
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