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Sm3Ag2Ir

Alexandria ALEX

Alex-ID: agm017286917 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Sm3Ag2Ir
Alex-ID
agm017286917
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
290.08
ų
晶胞参数 a
8.0078
Å
晶胞参数 b
8.0078
Å
晶胞参数 c
7.5099
Å
α 角
90.00
°
β 角
90.00
°
γ 角
142.96
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Ag2Ir
Sm
6.00 · 50.0%
Ag
4.00 · 33.3%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0259
eV/atom
形成能
-0.4374
eV/atom
校正后总能量
-62.7166
eV
原始总能量
-62.7166
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0731
eV
费米能级态密度
8.6252
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1840_spg65

分解产物

Sm2AgIr SmAg

计算时间

2025-04-14 22:55:20

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: agm017286917).

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 agm017286917
data_agm017286917
_cell_length_a     8.00785
_cell_length_b     8.00785
_cell_length_c     7.50992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.96177
_cell_volume       290.07783
_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 0.82661 0.17339 0.77108 1.00000
  Sm2 Sm 0.50000 0.50000 0.23613 1.00000
  Sm3 Sm 0.17339 0.82661 0.22892 1.00000
  Sm4 Sm 0.82661 0.17339 0.22892 1.00000
  Sm5 Sm 0.17339 0.82661 0.77108 1.00000
  Sm6 Sm 0.50000 0.50000 0.76387 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.33166 0.66834 0.50000 1.00000
  Ag4 Ag 0.66834 0.33166 0.50000 1.00000
  Ir1 Ir 0.34084 0.65916 0.00000 1.00000
  Ir2 Ir 0.65916 0.34084 0.00000 1.00000
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