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Sm8In2Ir3

Alexandria ALEX

Alex-ID: agm005643151 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Sm8In2Ir3
Alex-ID
agm005643151
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
378.80
ų
晶胞参数 a
5.0313
Å
晶胞参数 b
10.0993
Å
晶胞参数 c
8.9981
Å
α 角
124.06
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm8In2Ir3
Sm
8.00 · 61.5%
In
2.00 · 15.4%
Ir
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.1563
eV/atom
形成能
-0.4280
eV/atom
校正后总能量
-75.4747
eV
原始总能量
-75.4747
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
11.2426
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_378_spg65

分解产物

Sm11In9Ir4 Sm4InIr Sm5Ir3

计算时间

2023-06-15 19:51:54.680195

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: agm005643151).

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 agm005643151
data_agm005643151
_cell_length_a     5.03131
_cell_length_b     10.09932
_cell_length_c     8.99814
_cell_angle_alpha  124.05768
_cell_angle_beta   90.00395
_cell_angle_gamma  89.99995
_cell_volume       378.79519
_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 0.99998 0.61098 0.22181 1.00000
  Sm2 Sm 0.00002 0.38902 0.77819 1.00000
  Sm3 Sm 0.99998 0.11343 0.22659 1.00000
  Sm4 Sm 0.00002 0.88657 0.77341 1.00000
  Sm5 Sm 0.50002 0.64173 0.77566 1.00000
  Sm6 Sm 0.50002 0.13356 0.77504 1.00000
  Sm7 Sm 0.49998 0.86644 0.22496 1.00000
  Sm8 Sm 0.49998 0.35827 0.22434 1.00000
  In1 In 0.50000 0.25620 0.51140 1.00000
  In2 In 0.50000 0.74380 0.48860 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.25465 0.99973 1.00000
  Ir3 Ir 1.00000 0.74535 0.00027 1.00000
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