ErU2S3

Alexandria ALEX

Alex-ID: agm005649909 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

ErU2S3

Alex-ID

agm005649909

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

488.58

Å³

晶胞参数 a

5.4641

晶胞参数 b

7.7065

晶胞参数 c

11.6028

α 角

90.00

β 角

90.00

γ 角

89.90

组成

元素组成（原子分数）

组成信息

化学式

ErU2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0309

eV/atom

形成能

-1.8871

eV/atom

校正后总能量

-203.3772

原始总能量

-195.4157

电子结构

间接带隙

0.0000

直接带隙

0.0037

费米能级态密度

43.8193

总磁矩

18.0929

μB

其他信息

原型 ID

AB2C3_768_spg14

分解产物

US Er5S6 U2S

计算时间

2023-08-25 05:49:05.789593

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: agm005649909).

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 agm005649909
data_agm005649909
_cell_length_a     5.46407
_cell_length_b     7.70647
_cell_length_c     11.60281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.90265
_cell_volume       488.57829
_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
  Er1 Er 0.24970 0.87347 0.08307 1.00000
  Er2 Er 0.24970 0.37347 0.41693 1.00000
  Er3 Er 0.75030 0.62653 0.58307 1.00000
  Er4 Er 0.75030 0.12653 0.91693 1.00000
  U1 U 0.25090 0.87612 0.75020 1.00000
  U2 U 0.25090 0.37612 0.74980 1.00000
  U3 U 0.24939 0.87741 0.41654 1.00000
  U4 U 0.24939 0.37741 0.08346 1.00000
  U5 U 0.75061 0.62259 0.91654 1.00000
  U6 U 0.75061 0.12259 0.58346 1.00000
  U7 U 0.74910 0.62388 0.25020 1.00000
  U8 U 0.74910 0.12388 0.24980 1.00000
  S1 S 0.25029 0.62388 0.58165 1.00000
  S2 S 0.25029 0.12388 0.91835 1.00000
  S3 S 0.25063 0.62761 0.91720 1.00000
  S4 S 0.25063 0.12761 0.58280 1.00000
  S5 S 0.24905 0.62549 0.25157 1.00000
  S6 S 0.24905 0.12549 0.24843 1.00000
  S7 S 0.75095 0.87451 0.75157 1.00000
  S8 S 0.75095 0.37451 0.74843 1.00000
  S9 S 0.74937 0.87239 0.41720 1.00000
  S10 S 0.74937 0.37239 0.08280 1.00000
  S11 S 0.74971 0.87612 0.08165 1.00000
  S12 S 0.74971 0.37612 0.41835 1.00000

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