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Dy3Ag2Ir

Alexandria ALEX

Alex-ID: agm017607697 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Dy3Ag2Ir
Alex-ID
agm017607697
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
272.32
ų
晶胞参数 a
7.8464
Å
晶胞参数 b
7.8464
Å
晶胞参数 c
7.3538
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.02
°

组成

元素组成（原子分数）
组成信息
化学式
Dy3Ag2Ir
Dy
6.00 · 50.0%
Ag
4.00 · 33.3%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0129
eV/atom
形成能
-0.5217
eV/atom
校正后总能量
-63.0098
eV
原始总能量
-63.0098
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
6.6805
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4644_spg2

分解产物

Dy6Ag5Ir DyAg2 Dy5Ir3

计算时间

2025-01-17 15:17:03

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: agm017607697).

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 agm017607697
data_agm017607697
_cell_length_a     7.84640
_cell_length_b     7.84640
_cell_length_c     7.35377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.02406
_cell_volume       272.31504
_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 0.32758 0.67242 0.77018 1.00000
  Dy2 Dy 0.00000 0.00000 0.23612 1.00000
  Dy3 Dy 0.67242 0.32758 0.22982 1.00000
  Dy4 Dy 0.32758 0.67242 0.22982 1.00000
  Dy5 Dy 0.67242 0.32758 0.77018 1.00000
  Dy6 Dy 0.00000 0.00000 0.76388 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.83200 0.16800 0.50000 1.00000
  Ag4 Ag 0.16800 0.83200 0.50000 1.00000
  Ir1 Ir 0.83837 0.16163 0.00000 1.00000
  Ir2 Ir 0.16163 0.83837 0.00000 1.00000
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