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Dy6TcGe8

Alexandria ALEX

Alex-ID: agm072299290 · 空间群: P1 (#1)

基础信息

化学式
Dy6TcGe8
Alex-ID
agm072299290
元素数
3
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
335.57
ų
晶胞参数 a
7.7893
Å
晶胞参数 b
7.7459
Å
晶胞参数 c
8.7612
Å
α 角
123.73
°
β 角
57.97
°
γ 角
126.97
°

组成

元素组成(原子分数)
组成信息
化学式
Dy6TcGe8
Dy
6.00 · 40.0%
Tc
1.00 · 6.7%
Ge
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1356
eV/atom
形成能
-0.6250
eV/atom
校正后总能量
-84.3020
eV
原始总能量
-84.3020
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
8.9427
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_684_spg1

分解产物

Dy3Ge4 Dy2Tc3Ge4 DyGe

计算时间

2024-10-06 11:20:03.987011

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: agm072299290).

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 agm072299290
data_agm072299290
_cell_length_a     7.78934
_cell_length_b     7.74594
_cell_length_c     8.76120
_cell_angle_alpha  123.72502
_cell_angle_beta   57.97264
_cell_angle_gamma  126.96813
_cell_volume       335.57170
_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 0.42323 0.28160 0.95214 1.00000
  Dy2 Dy 0.72716 0.27397 0.41187 1.00000
  Dy3 Dy 0.24697 0.77036 0.21544 1.00000
  Dy4 Dy 0.86470 0.86161 0.89953 1.00000
  Dy5 Dy 0.75801 0.93382 0.60150 1.00000
  Dy6 Dy 0.30931 0.39309 0.44927 1.00000
  Tc1 Tc 0.01222 0.36679 0.89545 1.00000
  Ge1 Ge 0.22587 0.09821 0.62834 1.00000
  Ge2 Ge 0.60915 0.11339 0.05124 1.00000
  Ge3 Ge 0.01620 0.01637 0.21984 1.00000
  Ge4 Ge 0.88923 0.42043 0.71068 1.00000
  Ge5 Ge 0.45256 0.54681 0.77941 1.00000
  Ge6 Ge 0.23218 0.76961 0.85308 1.00000
  Ge7 Ge 0.57172 0.76022 0.28130 1.00000
  Ge8 Ge 0.78801 0.55373 0.21765 1.00000
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