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Dy3SiTe2

Alexandria ALEX

Alex-ID: agm005642674 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Dy3SiTe2
Alex-ID
agm005642674
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
336.01
ų
晶胞参数 a
7.4012
Å
晶胞参数 b
7.4012
Å
晶胞参数 c
7.4978
Å
α 角
99.44
°
β 角
99.44
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy3SiTe2
Dy
6.00 · 50.0%
Si
2.00 · 16.7%
Te
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-1.2230
eV/atom
校正后总能量
-65.7113
eV
原始总能量
-65.7113
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
2.7816
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_935_spg12

分解产物

Dy3SiTe2

计算时间

2023-08-25 00:11:41.099182

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: agm005642674).

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 agm005642674
data_agm005642674
_cell_length_a     7.40119
_cell_length_b     7.40119
_cell_length_c     7.49781
_cell_angle_alpha  99.44263
_cell_angle_beta   99.44265
_cell_angle_gamma  119.99605
_cell_volume       336.01091
_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 0.61520 0.94853 0.77979 1.00000
  Dy2 Dy 0.05146 0.38479 0.22022 1.00000
  Dy3 Dy 0.90293 0.59100 0.77426 1.00000
  Dy4 Dy 0.25767 0.23625 0.77425 1.00000
  Dy5 Dy 0.40900 0.09708 0.22574 1.00000
  Dy6 Dy 0.76375 0.74233 0.22574 1.00000
  Si1 Si 0.00129 0.99871 1.00000 1.00000
  Si2 Si 0.66538 0.33462 1.00000 1.00000
  Te1 Te 0.83333 0.16666 0.50000 1.00000
  Te2 Te 0.33333 0.66666 0.00000 1.00000
  Te3 Te 0.17386 0.82614 0.50000 1.00000
  Te4 Te 0.49281 0.50719 0.50000 1.00000
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