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Ca2Hg5Au

Alexandria ALEX

Alex-ID: agm005994281 · 空间群: Cmcm (#63)

基础信息

化学式
Ca2Hg5Au
Alex-ID
agm005994281
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
412.66
ų
晶胞参数 a
3.7136
Å
晶胞参数 b
10.8355
Å
晶胞参数 c
10.4093
Å
α 角
90.00
°
β 角
90.00
°
γ 角
99.87
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Hg5Au
Ca
4.00 · 25.0%
Hg
10.00 · 62.5%
Au
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0668
eV/atom
形成能
-0.3354
eV/atom
校正后总能量
-23.5389
eV
原始总能量
-23.5389
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0263
eV
费米能级态密度
6.9892
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_979_spg63

分解产物

CaHgAu CaHg3 Hg

计算时间

2023-08-21 18:04:40

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: agm005994281).

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 agm005994281
data_agm005994281
_cell_length_a     3.71357
_cell_length_b     10.83548
_cell_length_c     10.40933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.86698
_cell_volume       412.65804
_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 0.82981 0.65963 0.75000 1.00000
  Ca2 Ca 0.17019 0.34037 0.25000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.22157 0.44313 0.88957 1.00000
  Hg2 Hg 0.77843 0.55687 0.11043 1.00000
  Hg3 Hg 0.22157 0.44313 0.61043 1.00000
  Hg4 Hg 0.77843 0.55687 0.38957 1.00000
  Hg5 Hg 0.37470 0.74939 0.98920 1.00000
  Hg6 Hg 0.62531 0.25061 0.01080 1.00000
  Hg7 Hg 0.37469 0.74939 0.51080 1.00000
  Hg8 Hg 0.62531 0.25061 0.48920 1.00000
  Hg9 Hg 0.57848 0.15697 0.75000 1.00000
  Hg10 Hg 0.42152 0.84303 0.25000 1.00000
  Au1 Au 0.44488 0.88977 0.75000 1.00000
  Au2 Au 0.55512 0.11023 0.25000 1.00000
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