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Ce(Ho2S)4

Alexandria ALEX

Alex-ID: agm097328089 · 空间群: Cm (#8)

基础信息

化学式
Ce(Ho2S)4
Alex-ID
agm097328089
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
342.13
ų
晶胞参数 a
3.7572
Å
晶胞参数 b
10.7235
Å
晶胞参数 c
10.2139
Å
α 角
58.17
°
β 角
90.00
°
γ 角
100.09
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(Ho2S)4
Ce
1.00 · 7.7%
Ho
8.00 · 61.5%
S
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1657
eV/atom
形成能
-1.2735
eV/atom
校正后总能量
-75.6280
eV
原始总能量
-72.9741
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
16.1801
总磁矩
0.8561
μB

其他信息

原型 ID

AB4C8_1017_spg8

分解产物

CeHo4S5 CeHo2S3 Ho

计算时间

2025-06-19 08:59:55

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: agm097328089).

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 agm097328089
data_agm097328089
_cell_length_a     3.75722
_cell_length_b     10.72349
_cell_length_c     10.21393
_cell_angle_alpha  58.17148
_cell_angle_beta   89.99832
_cell_angle_gamma  100.08639
_cell_volume       342.13351
_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 0.85264 0.09046 0.99004 1.00000
  Ho1 Ho 0.82752 0.03949 0.35535 1.00000
  Ho2 Ho 0.65130 0.68758 0.04388 1.00000
  Ho3 Ho 0.64173 0.66803 0.71848 1.00000
  Ho4 Ho 0.49681 0.37846 0.66276 1.00000
  Ho5 Ho 0.18108 0.74685 0.33879 1.00000
  Ho6 Ho 0.98047 0.34517 0.38149 1.00000
  Ho7 Ho 0.47837 0.34079 0.06926 1.00000
  Ho8 Ho 0.30875 0.00222 0.69535 1.00000
  S1 S 0.24706 0.87911 0.02037 1.00000
  S2 S 0.01825 0.42102 0.83354 1.00000
  S3 S 0.58237 0.54912 0.35330 1.00000
  S4 S 0.23365 0.85170 0.53738 1.00000
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