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CeS2

Alexandria ALEX

Alex-ID: agm077449593 · 空间群: P-1 (#2)

基础信息

化学式
CeS2
Alex-ID
agm077449593
元素数
2
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
275.24
ų
晶胞参数 a
4.1931
Å
晶胞参数 b
7.6770
Å
晶胞参数 c
8.7269
Å
α 角
100.50
°
β 角
94.06
°
γ 角
91.82
°

组成

元素组成(原子分数)
组成信息
化学式
CeS2
Ce
4.00 · 33.3%
S
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0450
eV/atom
形成能
-2.1741
eV/atom
校正后总能量
-82.8445
eV
原始总能量
-77.5368
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
18.7424
总磁矩
2.0952
μB

其他信息

原型 ID

AB2_3339_spg8

分解产物

CeS2

计算时间

2025-01-16 06:35:58

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: agm077449593).

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 agm077449593
data_agm077449593
_cell_length_a     4.19312
_cell_length_b     7.67698
_cell_length_c     8.72685
_cell_angle_alpha  100.49971
_cell_angle_beta   94.05886
_cell_angle_gamma  91.81964
_cell_volume       275.23953
_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 0.25378 0.23860 0.92869 1.00000
  Ce2 Ce 0.78536 0.20537 0.38594 1.00000
  Ce3 Ce 0.74622 0.76140 0.07131 1.00000
  Ce4 Ce 0.21464 0.79463 0.61406 1.00000
  S1 S 0.26415 0.15747 0.60454 1.00000
  S2 S 0.66506 0.52193 0.59774 1.00000
  S3 S 0.21134 0.60586 0.88746 1.00000
  S4 S 0.74163 0.96821 0.83223 1.00000
  S5 S 0.33494 0.47807 0.40226 1.00000
  S6 S 0.78866 0.39414 0.11254 1.00000
  S7 S 0.25837 0.03179 0.16777 1.00000
  S8 S 0.73585 0.84253 0.39546 1.00000
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