导航

HEAS Data Platform · 材料科学计算数据库

Dy6CoAg3Ru2

Alexandria ALEX

Alex-ID: agm047403692 · 空间群: C2/m (#12)

基础信息

化学式
Dy6CoAg3Ru2
Alex-ID
agm047403692
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
261.07
ų
晶胞参数 a
4.8434
Å
晶胞参数 b
7.6407
Å
晶胞参数 c
8.1790
Å
α 角
100.84
°
β 角
107.29
°
γ 角
108.19
°

组成

元素组成(原子分数)
组成信息
化学式
Dy6CoAg3Ru2
Dy
6.00 · 50.0%
Co
1.00 · 8.3%
Ag
3.00 · 25.0%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0132
eV/atom
形成能
-0.3470
eV/atom
校正后总能量
-66.0162
eV
原始总能量
-66.0162
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
8.1577
总磁矩
0.6729
μB

其他信息

原型 ID

AB2C3D6_407_spg2

分解产物

DyCo DyAg Dy2AgRu

计算时间

2024-10-16 04:14:37.369257

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: agm047403692).

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 agm047403692
data_agm047403692
_cell_length_a     4.84339
_cell_length_b     7.64073
_cell_length_c     8.17903
_cell_angle_alpha  100.83705
_cell_angle_beta   107.28679
_cell_angle_gamma  108.19432
_cell_volume       261.07323
_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 0.31567 0.40699 0.22354 1.00000
  Dy2 Dy 0.01716 0.25789 0.77665 1.00000
  Dy3 Dy 0.68433 0.59301 0.77646 1.00000
  Dy4 Dy 0.64872 0.07407 0.22255 1.00000
  Dy5 Dy 0.98284 0.74211 0.22335 1.00000
  Dy6 Dy 0.35128 0.92593 0.77745 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33288 0.16622 0.49900 1.00000
  Ag2 Ag 0.66712 0.83378 0.50100 1.00000
  Ag3 Ag 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.66684 0.33215 0.99999 1.00000
  Ru2 Ru 0.33316 0.66785 0.00001 1.00000
获取直接链接