CsTc5S8

Alexandria ALEX

Alex-ID: agm006115938 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

CsTc5S8

Alex-ID

agm006115938

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

289.21

Å³

晶胞参数 a

3.1982

晶胞参数 b

9.7051

晶胞参数 c

10.0017

α 角

109.05

β 角

99.20

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsTc5S8

1.00 · 7.1%

5.00 · 35.7%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.1453

eV/atom

形成能

-0.8893

eV/atom

校正后总能量

-98.1555

原始总能量

-92.8478

电子结构

间接带隙

0.0000

直接带隙

0.1883

费米能级态密度

6.4024

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C8_185_spg12

分解产物

Cs4Tc6S13 TcS2 Tc

计算时间

2023-08-11 10:20:07.922050

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: agm006115938).

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 agm006115938
data_agm006115938
_cell_length_a     3.19820
_cell_length_b     9.70509
_cell_length_c     10.00168
_cell_angle_alpha  109.05098
_cell_angle_beta   99.20009
_cell_angle_gamma  90.00004
_cell_volume       289.20927
_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 0.52904 0.55307 0.05808 1.00000
  Tc1 Tc 0.30650 0.61109 0.61300 1.00000
  Tc2 Tc 0.72941 0.37305 0.45881 1.00000
  Tc3 Tc 0.35339 0.91949 0.70678 1.00000
  Tc4 Tc 0.62741 0.09221 0.25483 1.00000
  Tc5 Tc 0.98829 0.01486 0.97657 1.00000
  S1 S 0.22418 0.16731 0.44836 1.00000
  S2 S 0.76584 0.79476 0.53168 1.00000
  S3 S 0.18025 0.48351 0.36049 1.00000
  S4 S 0.85138 0.48609 0.70276 1.00000
  S5 S 0.08522 0.90334 0.17043 1.00000
  S6 S 0.88823 0.10969 0.77647 1.00000
  S7 S 0.43097 0.79496 0.86194 1.00000
  S8 S 0.53990 0.19657 0.07980 1.00000

获取直接链接