导航

HEAS Data Platform · 材料科学计算数据库

Cs2CrHgSe4

Alexandria ALEX

Alex-ID: agm004769705 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Cs2CrHgSe4
Alex-ID
agm004769705
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
602.34
ų
晶胞参数 a
7.3874
Å
晶胞参数 b
7.5726
Å
晶胞参数 c
12.8754
Å
α 角
81.96
°
β 角
73.33
°
γ 角
60.81
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2CrHgSe4
Cs
4.00 · 25.0%
Cr
2.00 · 12.5%
Hg
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0898
eV/atom
形成能
-0.6561
eV/atom
校正后总能量
-61.8170
eV
原始总能量
-61.8170
eV

电子结构

间接带隙
0.4606
eV
直接带隙
0.6035
eV
费米能级态密度
0.0835
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_378_spg70

分解产物

CsSe2 Cs(CrSe2)4 Cs2Hg3Se4 Cs2HgSe2

计算时间

2022-07-13 14:42:57.199495

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: agm004769705).

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 agm004769705
data_agm004769705
_cell_length_a     7.38740
_cell_length_b     7.57258
_cell_length_c     12.87536
_cell_angle_alpha  81.95604
_cell_angle_beta   73.32866
_cell_angle_gamma  60.80571
_cell_volume       602.34425
_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 0.17768 1.00000 0.64464 1.00000
  Cs2 Cs 0.82232 0.00000 0.35536 1.00000
  Cs3 Cs 0.57232 0.50000 0.85536 1.00000
  Cs4 Cs 0.92768 0.50000 0.14464 1.00000
  Cr1 Cr 0.25000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.35214 0.81499 0.10321 1.00000
  Se2 Se 0.27034 0.18501 0.89679 1.00000
  Se3 Se 0.83288 0.81499 0.89679 1.00000
  Se4 Se 0.54465 0.18501 0.10321 1.00000
  Se5 Se 0.39786 0.68501 0.39679 1.00000
  Se6 Se 0.47966 0.31499 0.60321 1.00000
  Se7 Se 0.91712 0.68501 0.60321 1.00000
  Se8 Se 0.20535 0.31499 0.39679 1.00000
获取直接链接