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Ce3S13

Alexandria ALEX

Alex-ID: agm007809327 · 空间群: P1 (#1)

基础信息

化学式
Ce3S13
Alex-ID
agm007809327
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
444.06
ų
晶胞参数 a
5.5524
Å
晶胞参数 b
7.4753
Å
晶胞参数 c
11.4973
Å
α 角
102.44
°
β 角
91.40
°
γ 角
106.85
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3S13
Ce
3.00 · 18.8%
S
13.00 · 81.3%

能量与稳定性

凸包上方能量
0.1145
eV/atom
形成能
-1.4184
eV/atom
校正后总能量
-94.1527
eV
原始总能量
-85.5277
eV

电子结构

间接带隙
0.2437
eV
直接带隙
0.2514
eV
费米能级态密度
3.6949
总磁矩
0.3443
μB

其他信息

原型 ID

A3B13_67_spg1

分解产物

CeS3 CeS13

计算时间

2025-02-28 16:20:54.381441

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: agm007809327).

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 agm007809327
data_agm007809327
_cell_length_a     5.55240
_cell_length_b     7.47530
_cell_length_c     11.49726
_cell_angle_alpha  102.43686
_cell_angle_beta   91.40289
_cell_angle_gamma  106.85153
_cell_volume       444.06204
_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 0.92348 0.77394 0.34234 1.00000
  Ce2 Ce 0.20654 0.66877 0.01700 1.00000
  Ce3 Ce 0.04823 0.06013 0.66745 1.00000
  S1 S 0.40202 0.74305 0.27260 1.00000
  S2 S 0.23600 0.44798 0.19374 1.00000
  S3 S 0.86929 0.43804 0.14804 1.00000
  S4 S 0.17604 0.37812 0.84796 1.00000
  S5 S 0.74010 0.74082 0.99450 1.00000
  S6 S 0.97584 0.94031 0.13465 1.00000
  S7 S 0.59616 0.16527 0.68964 1.00000
  S8 S 0.62286 0.09011 0.85019 1.00000
  S9 S 0.26192 0.90202 0.84832 1.00000
  S10 S 0.09523 0.69435 0.54249 1.00000
  S11 S 0.24634 0.13675 0.44344 1.00000
  S12 S 0.72504 0.69093 0.55481 1.00000
  S13 S 0.87490 0.12940 0.45283 1.00000
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