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DyTh6

Alexandria ALEX

Alex-ID: agm043378664 · 空间群: R-3m (#166)

基础信息

化学式
DyTh6
Alex-ID
agm043378664
元素数
2
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
226.07
ų
晶胞参数 a
20.2004
Å
晶胞参数 b
20.2004
Å
晶胞参数 c
20.2004
Å
α 角
10.24
°
β 角
10.24
°
γ 角
10.24
°

组成

元素组成(原子分数)
组成信息
化学式
DyTh6
Dy
1.00 · 14.3%
Th
6.00 · 85.7%

能量与稳定性

凸包上方能量
0.0313
eV/atom
形成能
0.0201
eV/atom
校正后总能量
-48.9970
eV
原始总能量
-48.9970
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
10.9982
总磁矩
0.0000
μB

其他信息

原型 ID

AB6_50_spg166

分解产物

DyTh4 Th

计算时间

2025-06-12 03:45:41

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: agm043378664).

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 agm043378664
data_agm043378664
_cell_length_a     20.20043
_cell_length_b     20.20043
_cell_length_c     20.20043
_cell_angle_alpha  10.23700
_cell_angle_beta   10.23700
_cell_angle_gamma  10.23700
_cell_volume       226.06849
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.57172 0.57172 0.57172 1.00000
  Th2 Th 0.42828 0.42828 0.42828 1.00000
  Th3 Th 0.85738 0.85738 0.85738 1.00000
  Th4 Th 0.71484 0.71484 0.71484 1.00000
  Th5 Th 0.28516 0.28516 0.28516 1.00000
  Th6 Th 0.14262 0.14262 0.14262 1.00000
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