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Dy4Ag2Os

Alexandria ALEX

Alex-ID: agm006010682 · 空间群: R-3m (#166)

基础信息

化学式
Dy4Ag2Os
Alex-ID
agm006010682
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
177.42
ų
晶胞参数 a
5.0145
Å
晶胞参数 b
5.0145
Å
晶胞参数 c
8.6465
Å
α 角
73.14
°
β 角
73.14
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4Ag2Os
Os
1.00 · 14.3%
Ag
2.00 · 28.6%
Dy
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1202
eV/atom
形成能
-0.1839
eV/atom
校正后总能量
-36.6347
eV
原始总能量
-36.6347
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0330
eV
费米能级态密度
5.1279
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1633_spg166

分解产物

Dy4Ag3Os Dy5Os2 DyAg

计算时间

2023-08-27 13:13:34

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: agm006010682).

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 agm006010682
data_agm006010682
_cell_length_a     5.01446
_cell_length_b     5.01446
_cell_length_c     8.64646
_cell_angle_alpha  73.14375
_cell_angle_beta   73.14375
_cell_angle_gamma  59.99999
_cell_volume       177.41739
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75229 0.75229 0.74313 1.00000
  Ag2 Ag 0.24771 0.24771 0.25687 1.00000
  Dy1 Dy 0.88038 0.88038 0.35886 1.00000
  Dy2 Dy 0.11962 0.11962 0.64114 1.00000
  Dy3 Dy 0.62911 0.62911 0.11268 1.00000
  Dy4 Dy 0.37089 0.37089 0.88732 1.00000
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