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SrCa5Hg6

Alexandria ALEX

Alex-ID: agm063004875 · 空间群: Immm (#71)

基础信息

化学式
SrCa5Hg6
Alex-ID
agm063004875
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
337.13
ų
晶胞参数 a
9.3811
Å
晶胞参数 b
9.3811
Å
晶胞参数 c
9.3811
Å
α 角
146.43
°
β 角
131.82
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrCa5Hg6
Sr
1.00 · 8.3%
Ca
5.00 · 41.7%
Hg
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0045
eV/atom
形成能
-0.5157
eV/atom
校正后总能量
-20.0535
eV
原始总能量
-20.0535
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
6.8831
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_91_spg71

分解产物

CaHg SrHg

计算时间

2025-03-25 04:58:30

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: agm063004875).

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 agm063004875
data_agm063004875
_cell_length_a     9.38106
_cell_length_b     9.38106
_cell_length_c     9.38106
_cell_angle_alpha  146.42887
_cell_angle_beta   131.81598
_cell_angle_gamma  60.00395
_cell_volume       337.13028
_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 0.00000 0.50000 1.00000
  Ca1 Ca 0.66554 0.66554 0.00000 1.00000
  Ca2 Ca 0.83235 0.33235 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.16765 0.66765 0.50000 1.00000
  Ca5 Ca 0.33446 0.33446 0.00000 1.00000
  Hg1 Hg 0.07449 0.83006 0.24444 1.00000
  Hg2 Hg 0.58562 0.83006 0.75556 1.00000
  Hg3 Hg 0.23848 0.50000 0.73848 1.00000
  Hg4 Hg 0.76152 0.50000 0.26152 1.00000
  Hg5 Hg 0.41438 0.16994 0.24444 1.00000
  Hg6 Hg 0.92551 0.16994 0.75556 1.00000
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