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Ce5ZnHgOs2

Alexandria ALEX

Alex-ID: agm005176741 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Ce5ZnHgOs2
Alex-ID
agm005176741
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
448.51
ų
晶胞参数 a
7.7970
Å
晶胞参数 b
7.7970
Å
晶胞参数 c
9.2102
Å
α 角
115.04
°
β 角
115.04
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce5ZnHgOs2
Ce
10.00 · 55.6%
Zn
2.00 · 11.1%
Hg
2.00 · 11.1%
Os
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1066
eV/atom
形成能
-0.1463
eV/atom
校正后总能量
-110.1696
eV
原始总能量
-110.1696
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
43.5009
总磁矩
4.9785
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

CeZnHg Ce5HgOs2 Ce2Zn3Os

计算时间

2023-01-19 23:25:45.927421

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: agm005176741).

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 agm005176741
data_agm005176741
_cell_length_a     7.79698
_cell_length_b     7.79698
_cell_length_c     9.21015
_cell_angle_alpha  115.04195
_cell_angle_beta   115.04195
_cell_angle_gamma  90.00000
_cell_volume       448.51155
_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 0.91690 0.41690 0.24916 1.00000
  Ce2 Ce 0.66774 0.16774 0.75084 1.00000
  Ce3 Ce 0.08310 0.58310 0.75084 1.00000
  Ce4 Ce 0.16774 0.08310 0.75084 1.00000
  Ce5 Ce 0.58310 0.66774 0.75084 1.00000
  Ce6 Ce 0.83226 0.91690 0.24916 1.00000
  Ce7 Ce 0.41690 0.33226 0.24916 1.00000
  Ce8 Ce 0.33226 0.83226 0.24916 1.00000
  Ce9 Ce 0.50000 0.50000 0.00000 1.00000
  Ce10 Ce 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.25000 0.25000 0.50000 1.00000
  Hg2 Hg 0.75000 0.75000 0.50000 1.00000
  Os1 Os 0.11897 0.38103 0.00000 1.00000
  Os2 Os 0.61897 0.11897 0.00000 1.00000
  Os3 Os 0.38103 0.88103 1.00000 1.00000
  Os4 Os 0.88103 0.61897 0.00000 1.00000
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