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Cr2Hg2Au3

Alexandria ALEX

Alex-ID: agm010070018 · 空间群: I2_13 (#199)

基础信息

化学式
Cr2Hg2Au3
Alex-ID
agm010070018
元素数
3
位点数
14
空间群
I2_13 (#199)
晶系
cubic
体积
282.82
ų
晶胞参数 a
7.1621
Å
晶胞参数 b
7.1621
Å
晶胞参数 c
7.1621
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2Hg2Au3
Cr
4.00 · 28.6%
Hg
4.00 · 28.6%
Au
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.3257
eV/atom
形成能
0.3257
eV/atom
校正后总能量
-55.0421
eV
原始总能量
-55.0421
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
6.0673
总磁矩
16.9140
μB

其他信息

原型 ID

A2B2C3_92_spg199

分解产物

Cr Hg Au

计算时间

2024-05-28 18:29:59.362118

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: agm010070018).

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 agm010070018
data_agm010070018
_cell_length_a     7.16214
_cell_length_b     7.16214
_cell_length_c     7.16214
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       282.81784
_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
  Cr1 Cr 0.94386 0.94386 0.94386 1.00000
  Cr2 Cr 0.55614 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.55614 0.50000 1.00000
  Cr4 Cr 0.50000 0.00000 0.55614 1.00000
  Hg1 Hg 0.32599 0.32599 0.32599 1.00000
  Hg2 Hg 0.17401 0.50000 0.00000 1.00000
  Hg3 Hg 0.00000 0.17401 0.50000 1.00000
  Hg4 Hg 0.50000 0.00000 0.17401 1.00000
  Au1 Au 0.03052 0.78052 0.25000 1.00000
  Au2 Au 0.46948 0.71948 0.75000 1.00000
  Au3 Au 0.78052 0.25000 0.03052 1.00000
  Au4 Au 0.71948 0.75000 0.46948 1.00000
  Au5 Au 0.25000 0.03052 0.78052 1.00000
  Au6 Au 0.75000 0.46948 0.71948 1.00000
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