Ce2U3S8

Alexandria ALEX

Alex-ID: agm005641237 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ce2U3S8

Alex-ID

agm005641237

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

300.30

Å³

晶胞参数 a

4.7078

晶胞参数 b

9.4286

晶胞参数 c

8.2456

α 角

124.87

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

Ce2U3S8

2.00 · 15.4%

3.00 · 23.1%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.0970

eV/atom

形成能

-1.9991

eV/atom

校正后总能量

-104.7396

原始总能量

-99.4319

电子结构

间接带隙

0.0000

直接带隙

0.0072

费米能级态密度

23.0683

总磁矩

9.9741

μB

其他信息

原型 ID

A2B3C8_146_spg65

分解产物

Ce2US5 U2S3

计算时间

2023-06-16 11:12:34.144436

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: agm005641237).

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 agm005641237
data_agm005641237
_cell_length_a     4.70782
_cell_length_b     9.42860
_cell_length_c     8.24560
_cell_angle_alpha  124.86876
_cell_angle_beta   89.99986
_cell_angle_gamma  90.00001
_cell_volume       300.29525
_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 0.50000 0.26538 0.53071 1.00000
  Ce2 Ce 0.50000 0.73462 0.46929 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 1.00000 0.27183 0.99996 1.00000
  U3 U 0.00000 0.72817 0.00004 1.00000
  S1 S 0.00000 0.62374 0.24753 1.00000
  S2 S 1.00000 0.37626 0.75247 1.00000
  S3 S 1.00000 0.11530 0.23060 1.00000
  S4 S 0.00000 0.88470 0.76940 1.00000
  S5 S 0.50000 0.64031 0.76135 1.00000
  S6 S 0.50000 0.12101 0.76129 1.00000
  S7 S 0.50000 0.87899 0.23871 1.00000
  S8 S 0.50000 0.35969 0.23865 1.00000

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