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CsScHg2Te

Alexandria ALEX

Alex-ID: agm001665136 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
CsScHg2Te
Alex-ID
agm001665136
元素数
4
位点数
5
空间群
P4/mmm (#123)
晶系
tetragonal
体积
192.23
ų
晶胞参数 a
5.8484
Å
晶胞参数 b
5.8484
Å
晶胞参数 c
5.6201
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
CsScHg2Te
Cs
1.00 · 20.0%
Sc
1.00 · 20.0%
Te
1.00 · 20.0%
Hg
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.1937
eV/atom
形成能
-0.4686
eV/atom
校正后总能量
-13.3944
eV
原始总能量
-13.3944
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.5727
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_2_spg123

分解产物

Cs3ScTe3 Sc3Hg4 Hg

计算时间

2020-03-18 09:31:07

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: agm001665136).

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 agm001665136
data_agm001665136
_cell_length_a     5.84840
_cell_length_b     5.84840
_cell_length_c     5.62007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.22764
_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 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
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