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Sr7CdHg2

Alexandria ALEX

Alex-ID: agm043301616 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Sr7CdHg2
Alex-ID
agm043301616
元素数
3
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
840.77
ų
晶胞参数 a
4.3116
Å
晶胞参数 b
13.9596
Å
晶胞参数 c
13.9690
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
Sr7CdHg2
Sr
14.00 · 70.0%
Cd
2.00 · 10.0%
Hg
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0370
eV/atom
形成能
-0.2626
eV/atom
校正后总能量
-32.1954
eV
原始总能量
-32.1954
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
24.6313
总磁矩
-0.0138
μB

其他信息

原型 ID

AB2C7_15_spg127

分解产物

Sr2Cd Sr4Hg3 Sr

计算时间

2025-01-29 10:56:28

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: agm043301616).

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 agm043301616
data_agm043301616
_cell_length_a     4.31159
_cell_length_b     13.95961
_cell_length_c     13.96904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       840.76992
_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
  Sr1 Sr 0.50000 0.94839 0.80140 1.00000
  Sr2 Sr 0.50000 0.05161 0.19860 1.00000
  Sr3 Sr 0.50000 0.19875 0.94836 1.00000
  Sr4 Sr 0.50000 0.55161 0.30140 1.00000
  Sr5 Sr 0.50000 0.80125 0.05164 1.00000
  Sr6 Sr 0.50000 0.44839 0.69860 1.00000
  Sr7 Sr 0.50000 0.30125 0.44836 1.00000
  Sr8 Sr 0.50000 0.69875 0.55164 1.00000
  Sr9 Sr 0.50000 0.00000 0.50000 1.00000
  Sr10 Sr 0.50000 0.50000 0.00000 1.00000
  Sr11 Sr 0.00000 0.81169 0.31164 1.00000
  Sr12 Sr 0.00000 0.18831 0.68836 1.00000
  Sr13 Sr 0.00000 0.68831 0.81164 1.00000
  Sr14 Sr 0.00000 0.31169 0.18836 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.36662 0.86640 1.00000
  Hg2 Hg 0.00000 0.63338 0.13360 1.00000
  Hg3 Hg 0.00000 0.13338 0.36640 1.00000
  Hg4 Hg 0.00000 0.86662 0.63360 1.00000
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