Tm3TeS

Alexandria ALEX

Alex-ID: agm005921189 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式

Tm3TeS

Alex-ID

agm005921189

元素数

位点数

空间群

Pmma (#51)

晶系

orthorhombic

体积

243.90

Å³

晶胞参数 a

5.2276

晶胞参数 b

5.7704

晶胞参数 c

8.0856

α 角

90.00

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

Tm3TeS

6.00 · 60.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.2747

eV/atom

形成能

-1.1526

eV/atom

校正后总能量

-52.8932

原始总能量

-51.5662

电子结构

间接带隙

0.0000

直接带隙

0.0230

费米能级态密度

6.4471

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_2780_spg51

分解产物

Tm2TeS Tm

计算时间

2023-07-08 03:37:56.538318

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: agm005921189).

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 agm005921189
data_agm005921189
_cell_length_a     5.22757
_cell_length_b     5.77038
_cell_length_c     8.08562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.90315
_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 0.50000 0.43910 0.50000 1.00000
  Tm2 Tm 0.50000 0.18909 0.87171 1.00000
  Tm3 Tm 0.00000 0.68908 0.79342 1.00000
  Tm4 Tm 0.50000 0.93910 0.50000 1.00000
  Tm5 Tm 0.00000 0.18908 0.20658 1.00000
  Tm6 Tm 0.50000 0.68909 0.12829 1.00000
  Te1 Te 0.00000 0.68909 0.36113 1.00000
  Te2 Te 0.00000 0.18909 0.63887 1.00000
  S1 S 0.50000 0.68911 0.80019 1.00000
  S2 S 0.50000 0.18911 0.19981 1.00000

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