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Dy5Si3C

Alexandria ALEX

Alex-ID: agm005249906 · 空间群: P6_3/mcm (#193)

基础信息

化学式
Dy5Si3C
Alex-ID
agm005249906
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
397.87
ų
晶胞参数 a
8.4480
Å
晶胞参数 b
8.4480
Å
晶胞参数 c
6.4372
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy5Si3C
Dy
10.00 · 55.6%
Si
6.00 · 33.3%
C
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0549
eV/atom
形成能
-0.6074
eV/atom
校正后总能量
-107.9566
eV
原始总能量
-107.9566
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
14.6565
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_8_spg193

分解产物

Dy15Si9C Dy4C5 DySi

计算时间

2023-05-07 12:44:17.114641

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: agm005249906).

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 agm005249906
data_agm005249906
_cell_length_a     8.44800
_cell_length_b     8.44800
_cell_length_c     6.43723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       397.86709
_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 0.66667 0.33333 0.00000 1.00000
  Dy2 Dy 0.33333 0.66667 0.00000 1.00000
  Dy3 Dy 0.33333 0.66667 0.50000 1.00000
  Dy4 Dy 0.66667 0.33333 0.50000 1.00000
  Dy5 Dy 0.77697 0.77697 0.75000 1.00000
  Dy6 Dy 0.22303 0.00000 0.75000 1.00000
  Dy7 Dy 0.00000 0.22303 0.75000 1.00000
  Dy8 Dy 0.22303 0.22303 0.25000 1.00000
  Dy9 Dy 0.77697 0.00000 0.25000 1.00000
  Dy10 Dy 0.00000 0.77697 0.25000 1.00000
  Si1 Si 0.41066 0.41066 0.75000 1.00000
  Si2 Si 0.58934 0.00000 0.75000 1.00000
  Si3 Si 0.00000 0.58934 0.75000 1.00000
  Si4 Si 0.58934 0.58934 0.25000 1.00000
  Si5 Si 0.41066 0.00000 0.25000 1.00000
  Si6 Si 0.00000 0.41066 0.25000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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