导航

HEAS Data Platform · 材料科学计算数据库

Dy2ZnGe2Ir5

Alexandria ALEX

Alex-ID: agm005130107 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Dy2ZnGe2Ir5
Alex-ID
agm005130107
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
338.99
ų
晶胞参数 a
3.6033
Å
晶胞参数 b
9.6993
Å
晶胞参数 c
9.6993
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy2ZnGe2Ir5
Dy
4.00 · 20.0%
Zn
2.00 · 10.0%
Ge
4.00 · 20.0%
Ir
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1112
eV/atom
形成能
-0.5808
eV/atom
校正后总能量
-139.6673
eV
原始总能量
-139.6673
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
2.8894
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

ZnIr Dy4Ge6Ir7 Ir DyIr2

计算时间

2022-07-15 06:48:22.565489

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: agm005130107).

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 agm005130107
data_agm005130107
_cell_length_a     3.60335
_cell_length_b     9.69933
_cell_length_c     9.69933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.99225
_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 0.00000 0.67311 0.17311 1.00000
  Dy2 Dy 0.00000 0.32689 0.82689 1.00000
  Dy3 Dy 0.00000 0.17311 0.32689 1.00000
  Dy4 Dy 0.00000 0.82689 0.67311 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.12720 0.62720 1.00000
  Ge2 Ge 0.00000 0.87280 0.37280 1.00000
  Ge3 Ge 0.00000 0.62720 0.87280 1.00000
  Ge4 Ge 0.00000 0.37280 0.12720 1.00000
  Ir1 Ir 0.50000 0.20448 0.06464 1.00000
  Ir2 Ir 0.50000 0.79552 0.93536 1.00000
  Ir3 Ir 0.50000 0.06464 0.79552 1.00000
  Ir4 Ir 0.50000 0.70448 0.43536 1.00000
  Ir5 Ir 0.50000 0.93536 0.20448 1.00000
  Ir6 Ir 0.50000 0.29552 0.56464 1.00000
  Ir7 Ir 0.50000 0.56464 0.70448 1.00000
  Ir8 Ir 0.50000 0.43536 0.29552 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
获取直接链接