TbU2S3

Alexandria ALEX

Alex-ID: agm005650013 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

TbU2S3

Alex-ID

agm005650013

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

497.04

Å³

晶胞参数 a

5.4962

晶胞参数 b

7.7515

晶胞参数 c

11.6666

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

TbU2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0251

eV/atom

形成能

-1.9007

eV/atom

校正后总能量

-203.9802

原始总能量

-196.0187

电子结构

间接带隙

0.0000

直接带隙

0.0025

费米能级态密度

45.4434

总磁矩

18.7477

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

Tb5S6 US U2S

计算时间

2023-08-25 05:25:50.886299

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: agm005650013).

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 agm005650013
data_agm005650013
_cell_length_a     5.49620
_cell_length_b     7.75151
_cell_length_c     11.66659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.89461
_cell_volume       497.04100
_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
  Tb1 Tb 0.24955 0.87386 0.08170 1.00000
  Tb2 Tb 0.24955 0.37386 0.41830 1.00000
  Tb3 Tb 0.75045 0.62614 0.58170 1.00000
  Tb4 Tb 0.75045 0.12614 0.91830 1.00000
  U1 U 0.25121 0.87595 0.75149 1.00000
  U2 U 0.25121 0.37595 0.74851 1.00000
  U3 U 0.24933 0.87754 0.41626 1.00000
  U4 U 0.24933 0.37754 0.08374 1.00000
  U5 U 0.75067 0.62246 0.91626 1.00000
  U6 U 0.75067 0.12246 0.58374 1.00000
  U7 U 0.74879 0.62405 0.25149 1.00000
  U8 U 0.74879 0.12405 0.24851 1.00000
  S1 S 0.25044 0.62757 0.58326 1.00000
  S2 S 0.25044 0.12757 0.91674 1.00000
  S3 S 0.25070 0.62418 0.91568 1.00000
  S4 S 0.25070 0.12418 0.58432 1.00000
  S5 S 0.24872 0.62571 0.25158 1.00000
  S6 S 0.24872 0.12571 0.24842 1.00000
  S7 S 0.75128 0.87429 0.75158 1.00000
  S8 S 0.75128 0.37429 0.74842 1.00000
  S9 S 0.74930 0.87582 0.41568 1.00000
  S10 S 0.74930 0.37582 0.08432 1.00000
  S11 S 0.74956 0.87243 0.08326 1.00000
  S12 S 0.74956 0.37243 0.41674 1.00000

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