导航

HEAS Data Platform · 材料科学计算数据库

Cs4SrHg2

Alexandria ALEX

Alex-ID: agm096236590 · 空间群: Amm2 (#38)

基础信息

化学式
Cs4SrHg2
Alex-ID
agm096236590
元素数
3
位点数
7
空间群
Amm2 (#38)
晶系
orthorhombic
体积
501.83
ų
晶胞参数 a
6.5650
Å
晶胞参数 b
4.9923
Å
晶胞参数 c
15.6602
Å
α 角
89.93
°
β 角
102.11
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4SrHg2
Cs
4.00 · 57.1%
Sr
1.00 · 14.3%
Hg
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1397
eV/atom
形成能
-0.0709
eV/atom
校正后总能量
-6.3332
eV
原始总能量
-6.3332
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0494
eV
费米能级态密度
6.0023
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_3643_spg10

分解产物

Cs2Hg SrHg Cs

计算时间

2025-04-11 13:57:46

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: agm096236590).

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 agm096236590
data_agm096236590
_cell_length_a     6.56496
_cell_length_b     4.99234
_cell_length_c     15.66018
_cell_angle_alpha  89.92976
_cell_angle_beta   102.11109
_cell_angle_gamma  89.99996
_cell_volume       501.83032
_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 0.94243 0.50017 0.81351 1.00000
  Cs2 Cs 0.71625 0.99980 0.36105 1.00000
  Cs3 Cs 0.33722 0.99983 0.60183 1.00000
  Cs4 Cs 0.12105 0.50013 0.17167 1.00000
  Sr1 Sr 0.53396 0.00028 0.99779 1.00000
  Hg1 Hg 0.03201 0.00015 0.99373 1.00000
  Hg2 Hg 0.81707 0.49964 0.56042 1.00000
获取直接链接