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Dy6Co2Os

Alexandria ALEX

Alex-ID: agm005706385 · 空间群: Immm (#71)

基础信息

化学式
Dy6Co2Os
Alex-ID
agm005706385
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
415.25
ų
晶胞参数 a
8.1416
Å
晶胞参数 b
8.1416
Å
晶胞参数 c
8.1416
Å
α 角
108.11
°
β 角
109.89
°
γ 角
110.43
°

组成

元素组成(原子分数)
组成信息
化学式
Dy6Co2Os
Dy
12.00 · 66.7%
Co
4.00 · 22.2%
Os
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0426
eV/atom
形成能
-0.1773
eV/atom
校正后总能量
-109.3907
eV
原始总能量
-109.3907
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
16.3623
总磁矩
-0.0004
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Dy5Co2Os Dy5Co2 Dy3Os

计算时间

2023-07-06 20:40:58.651643

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: agm005706385).

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 agm005706385
data_agm005706385
_cell_length_a     8.14157
_cell_length_b     8.14157
_cell_length_c     8.14157
_cell_angle_alpha  108.11084
_cell_angle_beta   109.88612
_cell_angle_gamma  110.42567
_cell_volume       415.24970
_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 0.56187 0.73791 0.82396 1.00000
  Dy2 Dy 0.43813 0.26209 0.17604 1.00000
  Dy3 Dy 0.08605 0.26209 0.82396 1.00000
  Dy4 Dy 0.91395 0.73791 0.17604 1.00000
  Dy5 Dy 0.81546 0.74148 0.55694 1.00000
  Dy6 Dy 0.18454 0.25852 0.44306 1.00000
  Dy7 Dy 0.18454 0.74148 0.92601 1.00000
  Dy8 Dy 0.81546 0.25852 0.07399 1.00000
  Dy9 Dy 0.68758 0.35874 0.67115 1.00000
  Dy10 Dy 0.31242 0.64126 0.32885 1.00000
  Dy11 Dy 0.31242 0.98357 0.67115 1.00000
  Dy12 Dy 0.68758 0.01643 0.32885 1.00000
  Co1 Co 0.50000 0.38631 0.88632 1.00000
  Co2 Co 0.50000 0.61369 0.11369 1.00000
  Co3 Co 0.66397 1.00000 0.66397 1.00000
  Co4 Co 0.33603 0.00000 0.33603 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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