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DySc2In

Alexandria ALEX

Alex-ID: agm005653280 · 空间群: Cmcm (#63)

基础信息

化学式
DySc2In
Alex-ID
agm005653280
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
199.19
ų
晶胞参数 a
3.2495
Å
晶胞参数 b
6.3742
Å
晶胞参数 c
9.9453
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.77
°

组成

元素组成(原子分数)
组成信息
化学式
DySc2In
Dy
2.00 · 25.0%
Sc
4.00 · 50.0%
In
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1661
eV/atom
形成能
-0.1150
eV/atom
校正后总能量
-40.9927
eV
原始总能量
-40.9927
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0313
eV
费米能级态密度
11.0515
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_798_spg63

分解产物

Sc3In Dy2In Dy

计算时间

2023-07-13 11:47:34.920125

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: agm005653280).

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 agm005653280
data_agm005653280
_cell_length_a     3.24950
_cell_length_b     6.37422
_cell_length_c     9.94527
_cell_angle_alpha  89.99797
_cell_angle_beta   89.99982
_cell_angle_gamma  104.76731
_cell_volume       199.19245
_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
  Dy1 Dy 0.26446 0.52891 0.24999 1.00000
  Dy2 Dy 0.73554 0.47109 0.75001 1.00000
  Sc1 Sc 0.37237 0.74475 0.97566 1.00000
  Sc2 Sc 0.62763 0.25525 0.02434 1.00000
  Sc3 Sc 0.62763 0.25526 0.47566 1.00000
  Sc4 Sc 0.37237 0.74474 0.52434 1.00000
  In1 In 0.99730 0.99461 0.25000 1.00000
  In2 In 0.00270 0.00539 0.75000 1.00000
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