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Cs3HgTe2

Alexandria ALEX

Alex-ID: agm003422650 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Cs3HgTe2
Alex-ID
agm003422650
元素数
3
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
712.51
ų
晶胞参数 a
8.8246
Å
晶胞参数 b
9.8500
Å
晶胞参数 c
10.5317
Å
α 角
117.88
°
β 角
114.77
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3HgTe2
Cs
6.00 · 50.0%
Hg
2.00 · 16.7%
Te
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1334
eV/atom
形成能
-0.7192
eV/atom
校正后总能量
-27.0575
eV
原始总能量
-27.0575
eV

电子结构

间接带隙
0.0311
eV
直接带隙
0.0455
eV
费米能级态密度
6.3867
总磁矩
1.9295
μB

其他信息

原型 ID

AB2C3_12_spg72

分解产物

Cs6HgTe4 Hg

计算时间

2022-02-15 02:05:49.915988

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: agm003422650).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003422650
data_agm003422650
_cell_length_a     8.82461
_cell_length_b     9.85003
_cell_length_c     10.53168
_cell_angle_alpha  117.88109
_cell_angle_beta   114.76866
_cell_angle_gamma  90.00000
_cell_volume       712.51166
_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 0.50000 0.25000 0.00000 1.00000
  Cs2 Cs 0.50000 0.75000 0.00000 1.00000
  Cs3 Cs 0.77328 0.02328 0.54656 1.00000
  Cs4 Cs 0.22672 0.47672 0.45344 1.00000
  Cs5 Cs 0.22672 0.97672 0.45344 1.00000
  Cs6 Cs 0.77328 0.52328 0.54656 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.60657 0.37249 0.74498 1.00000
  Te2 Te 0.86159 0.12751 0.25502 1.00000
  Te3 Te 0.13841 0.87249 0.74498 1.00000
  Te4 Te 0.39343 0.62751 0.25502 1.00000
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