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CaHgSe2

Alexandria ALEX

Alex-ID: agm002812467 · 空间群: I-42d (#122)

基础信息

化学式
CaHgSe2
Alex-ID
agm002812467
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
265.73
ų
晶胞参数 a
6.4315
Å
晶胞参数 b
6.4315
Å
晶胞参数 c
7.8708
Å
α 角
65.89
°
β 角
65.89
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaHgSe2
Ca
2.00 · 25.0%
Hg
2.00 · 25.0%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1559
eV/atom
形成能
-0.9472
eV/atom
校正后总能量
-26.2659
eV
原始总能量
-26.2659
eV

电子结构

间接带隙
1.2658
eV
直接带隙
1.2658
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7_spg122

分解产物

HgSe CaSe

计算时间

2015-03-23 23:05:55

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: agm002812467).

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 agm002812467
data_agm002812467
_cell_length_a     6.43154
_cell_length_b     6.43154
_cell_length_c     7.87083
_cell_angle_alpha  65.88509
_cell_angle_beta   65.88509
_cell_angle_gamma  90.00000
_cell_volume       265.72663
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.64243 0.12500 0.25000 1.00000
  Se2 Se 0.10757 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.35757 0.75000 1.00000
  Se4 Se 0.87500 0.89243 0.75000 1.00000
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