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Sr5Ca5Hg2

Alexandria ALEX

Alex-ID: agm005653565 · 空间群: C2/m (#12)

基础信息

化学式
Sr5Ca5Hg2
Alex-ID
agm005653565
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
504.16
ų
晶胞参数 a
5.4663
Å
晶胞参数 b
10.8610
Å
晶胞参数 c
9.3506
Å
α 角
75.39
°
β 角
73.00
°
γ 角
75.42
°

组成

元素组成(原子分数)
组成信息
化学式
Sr5Ca5Hg2
Sr
5.00 · 41.7%
Ca
5.00 · 41.7%
Hg
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0648
eV/atom
形成能
-0.1300
eV/atom
校正后总能量
-20.7392
eV
原始总能量
-20.7392
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0365
eV
费米能级态密度
15.4604
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Ca3Hg Sr4Hg3 Sr

计算时间

2023-06-18 21:49:03.426013

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: agm005653565).

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 agm005653565
data_agm005653565
_cell_length_a     5.46633
_cell_length_b     10.86101
_cell_length_c     9.35062
_cell_angle_alpha  75.39297
_cell_angle_beta   73.00444
_cell_angle_gamma  75.42488
_cell_volume       504.15503
_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 0.50000 0.50000 1.00000
  Sr2 Sr 0.36025 0.34516 0.93433 1.00000
  Sr3 Sr 0.33924 0.99775 0.32377 1.00000
  Sr4 Sr 0.66076 0.00225 0.67623 1.00000
  Sr5 Sr 0.63975 0.65484 0.06567 1.00000
  Ca1 Ca 0.93875 0.73292 0.38958 1.00000
  Ca2 Ca 0.26360 0.73479 0.73802 1.00000
  Ca3 Ca 0.73640 0.26521 0.26198 1.00000
  Ca4 Ca 0.06125 0.26708 0.61042 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.86266 0.54929 0.72540 1.00000
  Hg2 Hg 0.13734 0.45071 0.27460 1.00000
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