Cs(Tm3Te4)4

Alexandria ALEX

Alex-ID: agm017145712 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Cs(Tm3Te4)4

Alex-ID

agm017145712

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

1,033.21

Å³

晶胞参数 a

11.6582

晶胞参数 b

11.6582

晶胞参数 c

8.7780

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Cs(Tm3Te4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0214

eV/atom

形成能

-1.3217

eV/atom

校正后总能量

-143.1096

原始总能量

-143.1096

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.2801

总磁矩

-0.0036

μB

其他信息

原型 ID

AB12C16_106_spg174

分解产物

CsTm3Te5 Tm3Te4 Tm5Te6

计算时间

2025-01-16 08:37:54

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: agm017145712).

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

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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 agm017145712
data_agm017145712
_cell_length_a     11.65817
_cell_length_b     11.65817
_cell_length_c     8.77801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1033.20743
_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 0.50000 1.00000
  Tm1 Tm 0.86124 0.51354 0.50000 1.00000
  Tm2 Tm 0.86188 0.51595 0.00000 1.00000
  Tm3 Tm 0.48646 0.34771 0.50000 1.00000
  Tm4 Tm 0.48405 0.34593 0.00000 1.00000
  Tm5 Tm 0.65229 0.13876 0.50000 1.00000
  Tm6 Tm 0.65407 0.13812 0.00000 1.00000
  Tm7 Tm 0.34873 0.86151 0.24960 1.00000
  Tm8 Tm 0.34873 0.86151 0.75040 1.00000
  Tm9 Tm 0.51279 0.65127 0.24960 1.00000
  Tm10 Tm 0.51279 0.65127 0.75040 1.00000
  Tm11 Tm 0.13849 0.48721 0.24960 1.00000
  Tm12 Tm 0.13849 0.48721 0.75040 1.00000
  Te1 Te 0.68804 0.64309 0.50000 1.00000
  Te2 Te 0.68690 0.64254 0.00000 1.00000
  Te3 Te 0.95506 0.31196 0.50000 1.00000
  Te4 Te 0.95564 0.31310 0.00000 1.00000
  Te5 Te 0.66667 0.33333 0.24962 1.00000
  Te6 Te 0.66667 0.33333 0.75038 1.00000
  Te7 Te 0.64582 0.95491 0.25108 1.00000
  Te8 Te 0.64582 0.95491 0.74892 1.00000
  Te9 Te 0.35691 0.04494 0.50000 1.00000
  Te10 Te 0.35746 0.04436 0.00000 1.00000
  Te11 Te 0.33333 0.66667 0.00000 1.00000
  Te12 Te 0.33333 0.66667 0.50000 1.00000
  Te13 Te 0.04509 0.69090 0.25108 1.00000
  Te14 Te 0.04509 0.69090 0.74892 1.00000
  Te15 Te 0.30910 0.35418 0.25108 1.00000
  Te16 Te 0.30910 0.35418 0.74892 1.00000

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