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Ce2AgHg5

Alexandria ALEX

Alex-ID: agm005992583 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ce2AgHg5
Alex-ID
agm005992583
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
411.06
ų
晶胞参数 a
3.4559
Å
晶胞参数 b
11.9044
Å
晶胞参数 c
10.0984
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.35
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2AgHg5
Ce
4.00 · 25.0%
Ag
2.00 · 12.5%
Hg
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0969
eV/atom
形成能
-0.1597
eV/atom
校正后总能量
-35.6024
eV
原始总能量
-35.6024
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
29.5310
总磁矩
4.8306
μB

其他信息

原型 ID

AB2C5_979_spg63

分解产物

Ce2AgHg5

计算时间

2023-08-21 21:24:50

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: agm005992583).

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 agm005992583
data_agm005992583
_cell_length_a     3.45592
_cell_length_b     11.90442
_cell_length_c     10.09843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.34612
_cell_volume       411.05623
_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
  Ce1 Ce 0.81923 0.63847 0.75000 1.00000
  Ce2 Ce 0.18077 0.36153 0.25000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.44027 0.88054 0.75000 1.00000
  Ag2 Ag 0.55973 0.11946 0.25000 1.00000
  Hg1 Hg 0.21456 0.42913 0.89678 1.00000
  Hg2 Hg 0.78544 0.57087 0.10322 1.00000
  Hg3 Hg 0.21456 0.42913 0.60322 1.00000
  Hg4 Hg 0.78544 0.57087 0.39678 1.00000
  Hg5 Hg 0.37910 0.75819 0.99504 1.00000
  Hg6 Hg 0.62090 0.24181 0.00496 1.00000
  Hg7 Hg 0.37910 0.75819 0.50496 1.00000
  Hg8 Hg 0.62090 0.24181 0.49504 1.00000
  Hg9 Hg 0.56250 0.12499 0.75000 1.00000
  Hg10 Hg 0.43750 0.87501 0.25000 1.00000
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