TbTm2S3

Alexandria ALEX

Alex-ID: agm034964517 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

TbTm2S3

Alex-ID

agm034964517

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

491.67

Å³

晶胞参数 a

12.7730

晶胞参数 b

12.1732

晶胞参数 c

6.7209

α 角

79.36

β 角

69.50

γ 角

31.14

组成

元素组成（原子分数）

组成信息

化学式

TbTm2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0098

eV/atom

形成能

-2.2883

eV/atom

校正后总能量

-158.7494

原始总能量

-150.7878

电子结构

间接带隙

0.0000

直接带隙

0.0018

费米能级态密度

11.6873

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Tb4TmS5 TbTm4S5

计算时间

2024-12-09 18:45:15

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: agm034964517).

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 agm034964517
data_agm034964517
_cell_length_a     12.77302
_cell_length_b     12.17317
_cell_length_c     6.72092
_cell_angle_alpha  79.36198
_cell_angle_beta   69.49759
_cell_angle_gamma  31.14044
_cell_volume       491.67169
_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 0.91609 0.91609 0.08391 1.00000
  Tb2 Tb 0.33391 0.33391 0.16609 1.00000
  Tb3 Tb 0.16609 0.16609 0.33391 1.00000
  Tb4 Tb 0.08391 0.08391 0.91609 1.00000
  Tm1 Tm 0.00091 0.00091 0.49909 1.00000
  Tm2 Tm 0.41533 0.41533 0.58467 1.00000
  Tm3 Tm 0.83467 0.83467 0.66533 1.00000
  Tm4 Tm 0.24909 0.24909 0.75091 1.00000
  Tm5 Tm 0.75091 0.75091 0.24909 1.00000
  Tm6 Tm 0.66533 0.66533 0.83467 1.00000
  Tm7 Tm 0.58467 0.58467 0.41533 1.00000
  Tm8 Tm 0.49909 0.49909 0.00091 1.00000
  S1 S 0.66864 0.16743 0.82562 1.00000
  S2 S 0.16743 0.66864 0.33831 1.00000
  S3 S 0.58136 0.08257 0.42438 1.00000
  S4 S 0.08257 0.58136 0.91169 1.00000
  S5 S 0.50656 0.99344 0.99344 1.00000
  S6 S 0.99344 0.50656 0.50656 1.00000
  S7 S 0.91169 0.42438 0.08257 1.00000
  S8 S 0.42438 0.91169 0.58136 1.00000
  S9 S 0.33831 0.82562 0.16743 1.00000
  S10 S 0.82562 0.33831 0.66864 1.00000
  S11 S 0.74344 0.25656 0.25656 1.00000
  S12 S 0.25656 0.74344 0.74344 1.00000

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