CeS5

Alexandria ALEX

Alex-ID: agm082149031 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CeS5

Alex-ID

agm082149031

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

606.21

Å³

晶胞参数 a

7.7637

晶胞参数 b

7.7548

晶胞参数 c

11.1943

α 角

102.95

β 角

98.86

γ 角

108.02

组成

元素组成（原子分数）

组成信息

化学式

CeS5

4.00 · 16.7%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0964

eV/atom

形成能

-1.3247

eV/atom

校正后总能量

-138.0784

原始总能量

-124.8092

电子结构

间接带隙

0.1842

直接带隙

0.2049

费米能级态密度

4.4414

总磁矩

0.4197

μB

其他信息

原型 ID

AB5_1877_spg1

分解产物

CeS3 CeS13

计算时间

2025-02-27 03:51:08

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: agm082149031).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm082149031
data_agm082149031
_cell_length_a     7.76368
_cell_length_b     7.75481
_cell_length_c     11.19430
_cell_angle_alpha  102.94534
_cell_angle_beta   98.86180
_cell_angle_gamma  108.01900
_cell_volume       606.20861
_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 0.94968 0.97839 0.03034 1.00000
  Ce2 Ce 0.99067 0.44693 0.30118 1.00000
  Ce3 Ce 0.45240 0.46049 0.58278 1.00000
  Ce4 Ce 0.49108 0.01388 0.72484 1.00000
  S1 S 0.71900 0.19631 0.05896 1.00000
  S2 S 0.39404 0.81029 0.08980 1.00000
  S3 S 0.16581 0.72760 0.93398 1.00000
  S4 S 0.82890 0.24315 0.90767 1.00000
  S5 S 0.18902 0.36414 0.11172 1.00000
  S6 S 0.98610 0.71591 0.17541 1.00000
  S7 S 0.86023 0.72868 0.32265 1.00000
  S8 S 0.18372 0.19055 0.34782 1.00000
  S9 S 0.19402 0.64408 0.57908 1.00000
  S10 S 0.75425 0.33993 0.64535 1.00000
  S11 S 0.72388 0.36615 0.46275 1.00000
  S12 S 0.34378 0.71774 0.44906 1.00000
  S13 S 0.73119 0.82669 0.64382 1.00000
  S14 S 0.21569 0.12719 0.60999 1.00000
  S15 S 0.18918 0.95813 0.86587 1.00000
  S16 S 0.65793 0.75888 0.80412 1.00000
  S17 S 0.70688 0.13441 0.32902 1.00000
  S18 S 0.36328 0.32458 0.78150 1.00000
  S19 S 0.59411 0.71045 0.04153 1.00000
  S20 S 0.31515 0.21545 0.20076 1.00000

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