Ce3S5

Alexandria ALEX

Alex-ID: agm012425889 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Ce3S5

Alex-ID

agm012425889

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

371.74

Å³

晶胞参数 a

4.1007

晶胞参数 b

7.5217

晶胞参数 c

12.0521

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce3S5

6.00 · 37.5%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.0483

eV/atom

形成能

-2.3313

eV/atom

校正后总能量

-114.1782

原始总能量

-107.5435

电子结构

间接带隙

0.0000

直接带隙

0.0020

费米能级态密度

31.5971

总磁矩

4.0940

μB

其他信息

原型 ID

A3B5_55_spg55

分解产物

Ce3S5

计算时间

2025-01-29 14:25:35

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: agm012425889).

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 agm012425889
data_agm012425889
_cell_length_a     4.10070
_cell_length_b     7.52169
_cell_length_c     12.05207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.73625
_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 0.00000 0.02919 0.17426 1.00000
  Ce2 Ce 0.00000 0.97081 0.82574 1.00000
  Ce3 Ce 0.00000 0.47081 0.67426 1.00000
  Ce4 Ce 0.00000 0.52919 0.32574 1.00000
  Ce5 Ce 0.50000 0.00000 0.50000 1.00000
  Ce6 Ce 0.50000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  S3 S 0.50000 0.32200 0.20309 1.00000
  S4 S 0.50000 0.67800 0.79691 1.00000
  S5 S 0.50000 0.17800 0.70309 1.00000
  S6 S 0.50000 0.82200 0.29691 1.00000
  S7 S 0.00000 0.16747 0.39643 1.00000
  S8 S 0.00000 0.83253 0.60357 1.00000
  S9 S 0.00000 0.33253 0.89643 1.00000
  S10 S 0.00000 0.66747 0.10357 1.00000

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