Cs3Tm3AlS8

Alexandria ALEX

Alex-ID: agm004696402 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Cs3Tm3AlS8

Alex-ID

agm004696402

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

435.80

Å³

晶胞参数 a

7.8212

晶胞参数 b

7.8266

晶胞参数 c

9.3828

α 角

114.70

β 角

90.00

γ 角

119.97

组成

元素组成（原子分数）

组成信息

化学式

Cs3Tm3AlS8

3.00 · 20.0%

1.00 · 6.7%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.1473

eV/atom

形成能

-1.9066

eV/atom

校正后总能量

-81.3484

原始总能量

-76.0407

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.9657

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

CsTmS2 CsAlS2 Cs3Tm7S12 Cs2S5

计算时间

2023-02-08 06:12:03.949720

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: agm004696402).

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 agm004696402
data_agm004696402
_cell_length_a     7.82122
_cell_length_b     7.82657
_cell_length_c     9.38283
_cell_angle_alpha  114.70424
_cell_angle_beta   90.00086
_cell_angle_gamma  119.97406
_cell_volume       435.79660
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  S1 S 0.27325 0.54651 0.31986 1.00000
  S2 S 0.72675 0.45349 0.68014 1.00000
  S3 S 0.78873 0.57747 0.33132 1.00000
  S4 S 0.21127 0.42253 0.66868 1.00000
  S5 S 0.78893 0.04239 0.33140 1.00000
  S6 S 0.21107 0.95761 0.66860 1.00000
  S7 S 0.25347 0.04240 0.33141 1.00000
  S8 S 0.74653 0.95760 0.66859 1.00000

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