YU2S3

Alexandria ALEX

Alex-ID: agm005643193 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

YU2S3

Alex-ID

agm005643193

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

495.81

Å³

晶胞参数 a

5.4914

晶胞参数 b

7.7442

晶胞参数 c

11.6587

α 角

90.00

β 角

90.00

γ 角

89.89

组成

元素组成（原子分数）

组成信息

化学式

YU2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0288

eV/atom

形成能

-1.8971

eV/atom

校正后总能量

-211.2184

原始总能量

-203.2568

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

45.8443

总磁矩

18.6867

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

Y5S6 US U2S

计算时间

2023-08-25 05:36:17.555149

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: agm005643193).

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 agm005643193
data_agm005643193
_cell_length_a     5.49140
_cell_length_b     7.74421
_cell_length_c     11.65874
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.89440
_cell_volume       495.80551
_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
  Y1 Y 0.24952 0.87368 0.08188 1.00000
  Y2 Y 0.24952 0.37368 0.41812 1.00000
  Y3 Y 0.75048 0.62632 0.58188 1.00000
  Y4 Y 0.75048 0.12632 0.91812 1.00000
  U1 U 0.25129 0.87606 0.75132 1.00000
  U2 U 0.25129 0.37606 0.74868 1.00000
  U3 U 0.24930 0.87762 0.41630 1.00000
  U4 U 0.24930 0.37762 0.08370 1.00000
  U5 U 0.75070 0.62238 0.91630 1.00000
  U6 U 0.75070 0.12238 0.58370 1.00000
  U7 U 0.74871 0.62394 0.25132 1.00000
  U8 U 0.74871 0.12394 0.24868 1.00000
  S1 S 0.25048 0.62708 0.58298 1.00000
  S2 S 0.25048 0.12708 0.91702 1.00000
  S3 S 0.25073 0.62478 0.91590 1.00000
  S4 S 0.25073 0.12478 0.58410 1.00000
  S5 S 0.24864 0.62569 0.25165 1.00000
  S6 S 0.24864 0.12569 0.24835 1.00000
  S7 S 0.75136 0.87431 0.75165 1.00000
  S8 S 0.75136 0.37431 0.74835 1.00000
  S9 S 0.74927 0.87522 0.41590 1.00000
  S10 S 0.74927 0.37522 0.08410 1.00000
  S11 S 0.74952 0.87292 0.08298 1.00000
  S12 S 0.74952 0.37292 0.41702 1.00000

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