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Dy6CuTc2

Alexandria ALEX

Alex-ID: agm005802156 · 空间群: Immm (#71)

基础信息

化学式
Dy6CuTc2
Alex-ID
agm005802156
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
453.96
ų
晶胞参数 a
8.3924
Å
晶胞参数 b
8.3924
Å
晶胞参数 c
8.3924
Å
α 角
106.37
°
β 角
111.68
°
γ 角
110.41
°

组成

元素组成(原子分数)
组成信息
化学式
Dy6CuTc2
Dy
12.00 · 66.7%
Cu
2.00 · 11.1%
Tc
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0852
eV/atom
形成能
-0.0542
eV/atom
校正后总能量
-106.0042
eV
原始总能量
-106.0042
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
18.0664
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Dy3Tc DyCu DyTc2

计算时间

2023-07-07 00:26:25.536722

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: agm005802156).

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 agm005802156
data_agm005802156
_cell_length_a     8.39235
_cell_length_b     8.39235
_cell_length_c     8.39235
_cell_angle_alpha  106.36761
_cell_angle_beta   111.68179
_cell_angle_gamma  110.41085
_cell_volume       453.96479
_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 0.53478 0.72046 0.81432 1.00000
  Dy2 Dy 0.46522 0.27954 0.18568 1.00000
  Dy3 Dy 0.09386 0.27954 0.81432 1.00000
  Dy4 Dy 0.90614 0.72046 0.18568 1.00000
  Dy5 Dy 0.80060 0.77027 0.57087 1.00000
  Dy6 Dy 0.19940 0.22973 0.42913 1.00000
  Dy7 Dy 0.19940 0.77027 0.96968 1.00000
  Dy8 Dy 0.80060 0.22973 0.03032 1.00000
  Dy9 Dy 0.70743 0.38994 0.68251 1.00000
  Dy10 Dy 0.29257 0.61006 0.31749 1.00000
  Dy11 Dy 0.29257 0.97508 0.68251 1.00000
  Dy12 Dy 0.70743 0.02492 0.31749 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.38127 0.88127 1.00000
  Tc2 Tc 0.50000 0.61873 0.11873 1.00000
  Tc3 Tc 0.63236 0.00000 0.63236 1.00000
  Tc4 Tc 0.36764 1.00000 0.36764 1.00000
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