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Sr3Ga3Hg8

Alexandria ALEX

Alex-ID: agm005687873 · 空间群: C2/m (#12)

基础信息

化学式
Sr3Ga3Hg8
Alex-ID
agm005687873
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
364.34
ų
晶胞参数 a
5.1443
Å
晶胞参数 b
9.2781
Å
晶胞参数 c
9.0782
Å
α 角
62.91
°
β 角
73.54
°
γ 角
73.91
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Ga3Hg8
Sr
3.00 · 21.4%
Ga
3.00 · 21.4%
Hg
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0497
eV/atom
形成能
-0.3053
eV/atom
校正后总能量
-21.3179
eV
原始总能量
-21.3179
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.2194
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

SrHg3 SrGa4 Hg

计算时间

2023-06-29 09:49:09.327624

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: agm005687873).

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 agm005687873
data_agm005687873
_cell_length_a     5.14431
_cell_length_b     9.27808
_cell_length_c     9.07823
_cell_angle_alpha  62.91019
_cell_angle_beta   73.54080
_cell_angle_gamma  73.90509
_cell_volume       364.33863
_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 0.29192 0.71190 0.70426 1.00000
  Sr2 Sr 0.70808 0.28810 0.29574 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.65873 0.69208 0.99046 1.00000
  Ga3 Ga 0.34127 0.30792 0.00954 1.00000
  Hg1 Hg 0.14143 0.14991 0.56723 1.00000
  Hg2 Hg 0.85857 0.85009 0.43277 1.00000
  Hg3 Hg 0.85164 0.43280 0.86391 1.00000
  Hg4 Hg 0.14836 0.56720 0.13609 1.00000
  Hg5 Hg 0.50424 0.66595 0.32557 1.00000
  Hg6 Hg 0.49576 0.33405 0.67443 1.00000
  Hg7 Hg 0.35121 0.02004 0.27754 1.00000
  Hg8 Hg 0.64879 0.97996 0.72246 1.00000
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