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SrSm2Hg3

Alexandria ALEX

Alex-ID: agm017164222 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
SrSm2Hg3
Alex-ID
agm017164222
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
343.53
ų
晶胞参数 a
9.4356
Å
晶胞参数 b
9.4356
Å
晶胞参数 c
9.4356
Å
α 角
146.38
°
β 角
131.80
°
γ 角
60.05
°

组成

元素组成（原子分数）
组成信息
化学式
SrSm2Hg3
Sr
2.00 · 16.7%
Sm
4.00 · 33.3%
Hg
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0102
eV/atom
形成能
-0.4537
eV/atom
校正后总能量
-29.8832
eV
原始总能量
-29.8832
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
10.2667
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

SrSm2Hg3

计算时间

2025-03-02 03:50:29

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: agm017164222).

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 agm017164222
data_agm017164222
_cell_length_a     9.43561
_cell_length_b     9.43561
_cell_length_c     9.43561
_cell_angle_alpha  146.38284
_cell_angle_beta   131.79995
_cell_angle_gamma  60.04714
_cell_volume       343.53482
_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 0.07787 0.82787 0.25000 1.00000
  Sr2 Sr 0.92213 0.17213 0.75000 1.00000
  Sm1 Sm 0.41500 0.16500 0.25000 1.00000
  Sm2 Sm 0.75891 0.50891 0.25000 1.00000
  Sm3 Sm 0.58500 0.83500 0.75000 1.00000
  Sm4 Sm 0.24109 0.49109 0.75000 1.00000
  Hg1 Hg 0.18760 0.66056 0.52703 1.00000
  Hg2 Hg 0.36647 0.33944 0.02703 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Hg4 Hg 0.81240 0.33944 0.47297 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Hg6 Hg 0.63353 0.66056 0.97297 1.00000
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