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Sm8Pt3SI4

Alexandria ALEX

Alex-ID: agm004716142 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sm8Pt3SI4
Alex-ID
agm004716142
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
488.99
ų
晶胞参数 a
8.4865
Å
晶胞参数 b
9.2472
Å
晶胞参数 c
8.4859
Å
α 角
117.33
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm8Pt3SI4
Sm
8.00 · 50.0%
Pt
3.00 · 18.8%
S
1.00 · 6.3%
I
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0781
eV/atom
形成能
-1.1999
eV/atom
校正后总能量
-85.5789
eV
原始总能量
-84.9154
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
13.5726
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

Sm5Pt3 Sm2Pt Sm2SI2 Sm3PtI3

计算时间

2023-02-05 18:13:19.019216

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: agm004716142).

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 agm004716142
data_agm004716142
_cell_length_a     8.48650
_cell_length_b     9.24721
_cell_length_c     8.48589
_cell_angle_alpha  117.33083
_cell_angle_beta   120.00238
_cell_angle_gamma  90.00000
_cell_volume       488.98762
_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 0.23269 0.68908 0.95661 1.00000
  Sm2 Sm 0.23267 0.68909 0.46534 1.00000
  Sm3 Sm 0.27252 0.31779 0.54505 1.00000
  Sm4 Sm 0.72393 0.68908 0.95661 1.00000
  Sm5 Sm 0.27607 0.31092 0.04339 1.00000
  Sm6 Sm 0.72748 0.68221 0.45495 1.00000
  Sm7 Sm 0.76733 0.31091 0.53466 1.00000
  Sm8 Sm 0.76731 0.31092 0.04339 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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