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Sm3In4Hg7

Alexandria ALEX

Alex-ID: agm010100803 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sm3In4Hg7
Alex-ID
agm010100803
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
354.30
ų
晶胞参数 a
9.0427
Å
晶胞参数 b
9.0427
Å
晶胞参数 c
10.9410
Å
α 角
52.91
°
β 角
52.91
°
γ 角
30.49
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3In4Hg7
Sm
3.00 · 21.4%
In
4.00 · 28.6%
Hg
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0872
eV/atom
形成能
-0.2382
eV/atom
校正后总能量
-31.1101
eV
原始总能量
-31.1100
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
5.3376
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

SmIn2Hg SmHg3 Hg

计算时间

2024-05-09 23:39:12.114581

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: agm010100803).

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 agm010100803
data_agm010100803
_cell_length_a     9.04273
_cell_length_b     9.04273
_cell_length_c     10.94097
_cell_angle_alpha  52.90568
_cell_angle_beta   52.90568
_cell_angle_gamma  30.48953
_cell_volume       354.30314
_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
  Sm1 Sm 0.29868 0.29868 0.21423 1.00000
  Sm2 Sm 0.70132 0.70132 0.78577 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  In1 In 0.64027 0.64027 0.49873 1.00000
  In2 In 0.35973 0.35973 0.50127 1.00000
  In3 In 0.84708 0.84708 0.92952 1.00000
  In4 In 0.15292 0.15292 0.07048 1.00000
  Hg1 Hg 0.35055 0.35055 0.76603 1.00000
  Hg2 Hg 0.51091 0.51091 0.15989 1.00000
  Hg3 Hg 0.84979 0.84979 0.36206 1.00000
  Hg4 Hg 0.64945 0.64945 0.23397 1.00000
  Hg5 Hg 0.15021 0.15021 0.63794 1.00000
  Hg6 Hg 0.00000 0.00000 0.00000 1.00000
  Hg7 Hg 0.48909 0.48909 0.84011 1.00000
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