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CsAu

Alexandria ALEX

Alex-ID: agm095875754 · 空间群: Pmmm (#47)

基础信息

化学式
CsAu
Alex-ID
agm095875754
元素数
2
位点数
6
空间群
Pmmm (#47)
晶系
orthorhombic
体积
281.11
ų
晶胞参数 a
4.5710
Å
晶胞参数 b
4.8436
Å
晶胞参数 c
12.6969
Å
α 角
90.00
°
β 角
89.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsAu
Cs
3.00 · 50.0%
Au
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0474
eV/atom
形成能
-0.2861
eV/atom
校正后总能量
-14.1177
eV
原始总能量
-14.1177
eV

电子结构

间接带隙
0.8602
eV
直接带隙
1.3683
eV
费米能级态密度
-0.0123
总磁矩
0.0000
μB

其他信息

原型 ID

AB_1806_spg8

分解产物

CsAu

计算时间

2025-04-15 17:04:12

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: agm095875754).

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 agm095875754
data_agm095875754
_cell_length_a     4.57098
_cell_length_b     4.84362
_cell_length_c     12.69685
_cell_angle_alpha  90.00000
_cell_angle_beta   89.96113
_cell_angle_gamma  90.00000
_cell_volume       281.10949
_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
  Cs1 Cs 0.49984 0.00000 0.83675 1.00000
  Cs2 Cs 0.50016 0.00000 0.16325 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00032 0.00000 0.61931 1.00000
  Au2 Au 0.99968 0.00000 0.38069 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
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