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Sc4Tl2CdIn

Alexandria ALEX

Alex-ID: agm034337768 · 空间群: R-3m (#166)

基础信息

化学式
Sc4Tl2CdIn
Alex-ID
agm034337768
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
182.27
ų
晶胞参数 a
8.7540
Å
晶胞参数 b
8.7540
Å
晶胞参数 c
8.7540
Å
α 角
33.53
°
β 角
33.53
°
γ 角
33.53
°

组成

元素组成(原子分数)
组成信息
化学式
Sc4Tl2CdIn
Sc
4.00 · 50.0%
Tl
2.00 · 25.0%
Cd
1.00 · 12.5%
In
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0146
eV/atom
形成能
-0.3034
eV/atom
校正后总能量
-36.1794
eV
原始总能量
-36.1794
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
7.8289
总磁矩
-0.0049
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

Sc3Tl2Cd ScIn

计算时间

2024-12-04 10:49:20

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: agm034337768).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm034337768
data_agm034337768
_cell_length_a     8.75396
_cell_length_b     8.75396
_cell_length_c     8.75396
_cell_angle_alpha  33.52653
_cell_angle_beta   33.52653
_cell_angle_gamma  33.52653
_cell_volume       182.27222
_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 0.62540 0.62540 0.62540 1.00000
  Sc2 Sc 0.12425 0.12425 0.12425 1.00000
  Sc3 Sc 0.87575 0.87575 0.87575 1.00000
  Sc4 Sc 0.37460 0.37460 0.37460 1.00000
  Tl1 Tl 0.24671 0.24671 0.24671 1.00000
  Tl2 Tl 0.75329 0.75329 0.75329 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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