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Sc3U2In3

Alexandria ALEX

Alex-ID: agm009643181 · 空间群: Immm (#71)

基础信息

化学式
Sc3U2In3
Alex-ID
agm009643181
元素数
3
位点数
16
空间群
Immm (#71)
晶系
orthorhombic
体积
396.11
ų
晶胞参数 a
4.5270
Å
晶胞参数 b
4.7302
Å
晶胞参数 c
18.4981
Å
α 角
90.00
°
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
Sc3U2In3
Sc
6.00 · 37.5%
U
4.00 · 25.0%
In
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.4530
eV/atom
形成能
0.1387
eV/atom
校正后总能量
-97.5398
eV
原始总能量
-97.5398
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
44.0262
总磁矩
17.9307
μB

其他信息

原型 ID

A2B3C3_312_spg71

分解产物

U ScIn

计算时间

2024-06-01 15:26:24.688096

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: agm009643181).

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 agm009643181
data_agm009643181
_cell_length_a     4.52704
_cell_length_b     4.73019
_cell_length_c     18.49812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.11490
_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
  Sc1 Sc 0.74999 0.00000 0.25208 1.00000
  Sc2 Sc 0.25001 0.50000 0.75208 1.00000
  Sc3 Sc 0.74999 0.00000 0.74792 1.00000
  Sc4 Sc 0.25001 0.50000 0.24792 1.00000
  Sc5 Sc 0.25044 0.50000 0.00000 1.00000
  Sc6 Sc 0.74956 0.00000 0.50000 1.00000
  U1 U 0.74982 0.50000 0.62163 1.00000
  U2 U 0.25018 0.00000 0.12163 1.00000
  U3 U 0.74982 0.50000 0.37837 1.00000
  U4 U 0.25018 0.00000 0.87837 1.00000
  In1 In 0.75016 0.50000 0.13354 1.00000
  In2 In 0.24984 0.00000 0.63354 1.00000
  In3 In 0.75016 0.50000 0.86646 1.00000
  In4 In 0.24984 0.00000 0.36646 1.00000
  In5 In 0.75028 0.00000 0.00000 1.00000
  In6 In 0.24972 0.50000 0.50000 1.00000
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