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Sm5(UIn)2

Alexandria ALEX

Alex-ID: agm008929397 · 空间群: C2/m (#12)

基础信息

化学式
Sm5(UIn)2
Alex-ID
agm008929397
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
261.89
ų
晶胞参数 a
7.7800
Å
晶胞参数 b
7.7800
Å
晶胞参数 c
7.7197
Å
α 角
74.11
°
β 角
74.11
°
γ 角
35.82
°

组成

元素组成(原子分数)
组成信息
化学式
Sm5(UIn)2
Sm
5.00 · 55.6%
U
2.00 · 22.2%
In
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.3032
eV/atom
形成能
0.0745
eV/atom
校正后总能量
-51.0625
eV
原始总能量
-51.0625
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
17.8564
总磁矩
4.1644
μB

其他信息

原型 ID

A2B2C5_352_spg12

分解产物

Sm3In Sm2In U

计算时间

2024-06-24 11:16:03.058965

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: agm008929397).

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 agm008929397
data_agm008929397
_cell_length_a     7.77996
_cell_length_b     7.77996
_cell_length_c     7.71971
_cell_angle_alpha  74.11446
_cell_angle_beta   74.11446
_cell_angle_gamma  35.81837
_cell_volume       261.88960
_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 0.33904 0.33904 0.49480 1.00000
  Sm2 Sm 0.66096 0.66096 0.50520 1.00000
  Sm3 Sm 0.21878 0.21878 0.15520 1.00000
  Sm4 Sm 0.78122 0.78122 0.84480 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  U1 U 0.45924 0.45924 0.87973 1.00000
  U2 U 0.54076 0.54076 0.12027 1.00000
  In1 In 0.11750 0.11750 0.82032 1.00000
  In2 In 0.88250 0.88250 0.17968 1.00000
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