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CsHgSbTe2

Alexandria ALEX

Alex-ID: agm001806342 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
CsHgSbTe2
Alex-ID
agm001806342
元素数
4
位点数
5
空间群
P4/mmm (#123)
晶系
tetragonal
体积
413.18
ų
晶胞参数 a
7.3546
Å
晶胞参数 b
7.3546
Å
晶胞参数 c
7.6386
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsHgSbTe2
Cs
1.00 · 20.0%
Sb
1.00 · 20.0%
Te
2.00 · 40.0%
Hg
1.00 · 20.0%

能量与稳定性

凸包上方能量
1.3649
eV/atom
形成能
0.9144
eV/atom
校正后总能量
-7.0510
eV
原始总能量
-7.0510
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
10.5737
总磁矩
6.0077
μB

其他信息

原型 ID

ABCD2_2_spg123

分解产物

CsHgSbTe3 HgTe Sb16Te3 Cs2HgTe2

计算时间

2020-02-14 11:56:26

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: agm001806342).

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 agm001806342
data_agm001806342
_cell_length_a     7.35461
_cell_length_b     7.35461
_cell_length_c     7.63864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.17642
_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
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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