Cs2Tl17Hg3

Alexandria ALEX

Alex-ID: agm005572960 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs2Tl17Hg3

Alex-ID

agm005572960

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

787.59

Å³

晶胞参数 a

9.2485

晶胞参数 b

9.4004

晶胞参数 c

9.2475

α 角

82.09

β 角

85.86

γ 角

82.10

组成

元素组成（原子分数）

组成信息

化学式

Cs2Tl17Hg3

2.00 · 9.1%

17.00 · 77.3%

3.00 · 13.6%

能量与稳定性

凸包上方能量

0.0567

eV/atom

形成能

-0.0039

eV/atom

校正后总能量

-43.1089

原始总能量

-43.1089

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.6025

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C17_1_spg166

分解产物

Cs(Tl2Hg)2 CsTl11 Tl

计算时间

2023-06-03 19:24:40.491536

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: agm005572960).

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 agm005572960
data_agm005572960
_cell_length_a     9.24850
_cell_length_b     9.40040
_cell_length_c     9.24749
_cell_angle_alpha  82.08714
_cell_angle_beta   85.85757
_cell_angle_gamma  82.09954
_cell_volume       787.59408
_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 0.34055 0.34800 0.34058 1.00000
  Cs2 Cs 0.65945 0.65200 0.65942 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00052 0.74686 0.25134 1.00000
  Tl5 Tl 0.74862 0.25317 0.99948 1.00000
  Tl6 Tl 0.25955 0.00001 0.74042 1.00000
  Tl7 Tl 0.25138 0.74683 0.00052 1.00000
  Tl8 Tl 0.74045 0.99999 0.25958 1.00000
  Tl9 Tl 0.99948 0.25314 0.74866 1.00000
  Tl10 Tl 0.18186 0.66975 0.66727 1.00000
  Tl11 Tl 0.66729 0.66975 0.18184 1.00000
  Tl12 Tl 0.66441 0.18795 0.66439 1.00000
  Tl13 Tl 0.81814 0.33025 0.33273 1.00000
  Tl14 Tl 0.33271 0.33025 0.81816 1.00000
  Tl15 Tl 0.33559 0.81205 0.33561 1.00000
  Tl16 Tl 0.11250 0.10202 0.11253 1.00000
  Tl17 Tl 0.88750 0.89798 0.88747 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000

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