TmU2S3

Alexandria ALEX

Alex-ID: agm005649769 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

TmU2S3

Alex-ID

agm005649769

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

485.61

Å³

晶胞参数 a

5.4530

晶胞参数 b

7.6893

晶胞参数 c

11.5814

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

TmU2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0338

eV/atom

形成能

-1.8798

eV/atom

校正后总能量

-202.8364

原始总能量

-194.8749

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

43.4828

总磁矩

17.8410

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

US Tm5S6 U2S

计算时间

2023-08-25 05:39:54.490389

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: agm005649769).

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 agm005649769
data_agm005649769
_cell_length_a     5.45298
_cell_length_b     7.68931
_cell_length_c     11.58145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.90339
_cell_volume       485.60540
_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
  Tm1 Tm 0.24956 0.87339 0.08358 1.00000
  Tm2 Tm 0.24956 0.37339 0.41642 1.00000
  Tm3 Tm 0.75044 0.62661 0.58358 1.00000
  Tm4 Tm 0.75044 0.12661 0.91642 1.00000
  U1 U 0.25119 0.87621 0.74976 1.00000
  U2 U 0.25119 0.37621 0.75024 1.00000
  U3 U 0.24934 0.87749 0.41664 1.00000
  U4 U 0.24934 0.37749 0.08336 1.00000
  U5 U 0.75066 0.62251 0.91664 1.00000
  U6 U 0.75066 0.12251 0.58336 1.00000
  U7 U 0.74881 0.62379 0.24976 1.00000
  U8 U 0.74881 0.12379 0.25024 1.00000
  S1 S 0.25042 0.62272 0.58106 1.00000
  S2 S 0.25042 0.12272 0.91894 1.00000
  S3 S 0.25068 0.62891 0.91773 1.00000
  S4 S 0.25068 0.12891 0.58227 1.00000
  S5 S 0.24874 0.62555 0.25160 1.00000
  S6 S 0.24874 0.12555 0.24840 1.00000
  S7 S 0.75126 0.87445 0.75160 1.00000
  S8 S 0.75126 0.37445 0.74840 1.00000
  S9 S 0.74932 0.87109 0.41773 1.00000
  S10 S 0.74932 0.37109 0.08227 1.00000
  S11 S 0.74958 0.87728 0.08106 1.00000
  S12 S 0.74958 0.37728 0.41894 1.00000

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