导航

HEAS Data Platform · 材料科学计算数据库

SmInCl4

Alexandria ALEX

Alex-ID: agm005759221 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
SmInCl4
Alex-ID
agm005759221
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
409.60
ų
晶胞参数 a
6.7889
Å
晶胞参数 b
7.4862
Å
晶胞参数 c
8.9802
Å
α 角
103.17
°
β 角
112.19
°
γ 角
90.01
°

组成

元素组成（原子分数）
组成信息
化学式
SmInCl4
Sm
2.00 · 16.7%
In
2.00 · 16.7%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0278
eV/atom
形成能
-2.1748
eV/atom
校正后总能量
-51.1148
eV
原始总能量
-51.1148
eV

电子结构

间接带隙
3.2654
eV
直接带隙
3.2654
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_828_spg15

分解产物

Sm2InCl7 SmIn2Cl5

计算时间

2023-08-05 01:01:58.421614

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: agm005759221).

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 agm005759221
data_agm005759221
_cell_length_a     6.78893
_cell_length_b     7.48616
_cell_length_c     8.98020
_cell_angle_alpha  103.16739
_cell_angle_beta   112.19038
_cell_angle_gamma  90.01164
_cell_volume       409.59987
_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 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  In1 In 0.73122 0.74997 0.99989 1.00000
  In2 In 0.26878 0.25003 0.00011 1.00000
  Cl1 Cl 0.49452 0.03723 0.80196 1.00000
  Cl2 Cl 0.69287 0.46265 0.19798 1.00000
  Cl3 Cl 0.50548 0.96277 0.19804 1.00000
  Cl4 Cl 0.30713 0.53735 0.80202 1.00000
  Cl5 Cl 0.86762 0.83105 0.61420 1.00000
  Cl6 Cl 0.25335 0.66896 0.38560 1.00000
  Cl7 Cl 0.13238 0.16895 0.38580 1.00000
  Cl8 Cl 0.74665 0.33104 0.61440 1.00000
获取直接链接