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Sm2I2Cl

Alexandria ALEX

Alex-ID: agm005877326 · 空间群: C2/m (#12)

基础信息

化学式
Sm2I2Cl
Alex-ID
agm005877326
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
380.08
ų
晶胞参数 a
4.2394
Å
晶胞参数 b
7.8111
Å
晶胞参数 c
11.7010
Å
α 角
94.05
°
β 角
100.44
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2I2Cl
Sm
4.00 · 40.0%
I
4.00 · 40.0%
Cl
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1059
eV/atom
形成能
-1.4057
eV/atom
校正后总能量
-41.6591
eV
原始总能量
-41.6591
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
7.9795
总磁矩
0.3734
μB

其他信息

原型 ID

AB2C2_2587_spg12

分解产物

Sm2Cl3 Sm SmI2

计算时间

2023-08-03 13:53:23.513377

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: agm005877326).

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 agm005877326
data_agm005877326
_cell_length_a     4.23940
_cell_length_b     7.81113
_cell_length_c     11.70102
_cell_angle_alpha  94.05201
_cell_angle_beta   100.43708
_cell_angle_gamma  89.99999
_cell_volume       380.07751
_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 0.18606 0.91765 0.37212 1.00000
  Sm2 Sm 0.81394 0.08235 0.62788 1.00000
  Sm3 Sm 0.32621 0.65761 0.65241 1.00000
  Sm4 Sm 0.67379 0.34239 0.34759 1.00000
  I1 I 0.08401 0.18999 0.16802 1.00000
  I2 I 0.91599 0.81001 0.83198 1.00000
  I3 I 0.40414 0.27522 0.80828 1.00000
  I4 I 0.59586 0.72478 0.19172 1.00000
  Cl1 Cl 0.20566 0.56894 0.41133 1.00000
  Cl2 Cl 0.79434 0.43106 0.58867 1.00000
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