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SmSnIr

Alexandria ALEX

Alex-ID: agm005683099 · 空间群: P2_1/m (#11)

基础信息

化学式
SmSnIr
Alex-ID
agm005683099
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
402.57
ų
晶胞参数 a
4.3607
Å
晶胞参数 b
7.4212
Å
晶胞参数 c
12.4437
Å
α 角
88.53
°
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
SmSnIr
Sm
6.00 · 33.3%
Sn
6.00 · 33.3%
Ir
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0479
eV/atom
形成能
-0.7595
eV/atom
校正后总能量
-119.1946
eV
原始总能量
-119.1946
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
11.1097
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_268_spg11

分解产物

SmSnIr

计算时间

2023-06-18 12:02:06.210722

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: agm005683099).

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 agm005683099
data_agm005683099
_cell_length_a     4.36070
_cell_length_b     7.42121
_cell_length_c     12.44366
_cell_angle_alpha  88.53180
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.56564
_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 0.75000 0.53032 0.37723 1.00000
  Sm2 Sm 0.25000 0.96569 0.70827 1.00000
  Sm3 Sm 0.75000 0.03431 0.29173 1.00000
  Sm4 Sm 0.75000 0.64728 0.08063 1.00000
  Sm5 Sm 0.25000 0.46968 0.62277 1.00000
  Sm6 Sm 0.25000 0.35272 0.91937 1.00000
  Sn1 Sn 0.25000 0.98915 0.08965 1.00000
  Sn2 Sn 0.25000 0.84484 0.45462 1.00000
  Sn3 Sn 0.75000 0.63258 0.79238 1.00000
  Sn4 Sn 0.75000 0.15516 0.54538 1.00000
  Sn5 Sn 0.25000 0.36742 0.20762 1.00000
  Sn6 Sn 0.75000 0.01085 0.91035 1.00000
  Ir1 Ir 0.25000 0.76652 0.91037 1.00000
  Ir2 Ir 0.75000 0.26856 0.75388 1.00000
  Ir3 Ir 0.75000 0.76908 0.57741 1.00000
  Ir4 Ir 0.75000 0.23348 0.08963 1.00000
  Ir5 Ir 0.25000 0.23092 0.42259 1.00000
  Ir6 Ir 0.25000 0.73144 0.24612 1.00000
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