导航

HEAS Data Platform · 材料科学计算数据库

Sm8IrPt3I4

Alexandria ALEX

Alex-ID: agm004716367 · 空间群: R-3m (#166)

基础信息

化学式
Sm8IrPt3I4
Alex-ID
agm004716367
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
493.48
ų
晶胞参数 a
8.4273
Å
晶胞参数 b
9.3843
Å
晶胞参数 c
8.4275
Å
α 角
116.69
°
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
Sm8IrPt3I4
Sm
8.00 · 50.0%
Ir
1.00 · 6.3%
Pt
3.00 · 18.8%
I
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0027
eV/atom
形成能
-1.0843
eV/atom
校正后总能量
-88.4619
eV
原始总能量
-88.4619
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
9.5826
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

Sm6IrPt2I3 Sm5Pt3 Sm3PtI3 SmPt

计算时间

2023-02-04 04:19:44.666607

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: agm004716367).

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 agm004716367
data_agm004716367
_cell_length_a     8.42732
_cell_length_b     9.38431
_cell_length_c     8.42750
_cell_angle_alpha  116.69252
_cell_angle_beta   119.99929
_cell_angle_gamma  90.00000
_cell_volume       493.48249
_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 0.22527 0.68533 0.96003 1.00000
  Sm2 Sm 0.22527 0.68534 0.45055 1.00000
  Sm3 Sm 0.27165 0.31496 0.54330 1.00000
  Sm4 Sm 0.73476 0.68533 0.96003 1.00000
  Sm5 Sm 0.26524 0.31467 0.03997 1.00000
  Sm6 Sm 0.72835 0.68504 0.45670 1.00000
  Sm7 Sm 0.77473 0.31466 0.54945 1.00000
  Sm8 Sm 0.77473 0.31467 0.03997 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 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
  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
获取直接链接