Dy2Ho3ZrIr6

Alexandria ALEX

Alex-ID: agm044795080 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Dy2Ho3ZrIr6

Alex-ID

agm044795080

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

235.47

Å³

晶胞参数 a

7.4225

晶胞参数 b

7.4225

晶胞参数 c

7.1229

α 角

90.00

β 角

90.00

γ 角

143.13

组成

元素组成（原子分数）

组成信息

化学式

Dy2Ho3ZrIr6

2.00 · 16.7%

3.00 · 25.0%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0194

eV/atom

形成能

-0.8351

eV/atom

校正后总能量

-94.6788

原始总能量

-94.6788

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.8220

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_176_spg12

分解产物

Dy2ZrIr3 Ho2ZrIr3 DyHo2Ir3

计算时间

2024-12-24 03:11:17

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: agm044795080).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm044795080
data_agm044795080
_cell_length_a     7.42253
_cell_length_b     7.42253
_cell_length_c     7.12287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12826
_cell_volume       235.46660
_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 0.16788 0.83212 0.00000 1.00000
  Dy2 Dy 0.83212 0.16788 0.00000 1.00000
  Ho1 Ho 0.83383 0.16617 0.50000 1.00000
  Ho2 Ho 0.16617 0.83383 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.33842 0.66158 0.75345 1.00000
  Ir2 Ir 0.00000 0.00000 0.23618 1.00000
  Ir3 Ir 0.66158 0.33842 0.24655 1.00000
  Ir4 Ir 0.66158 0.33842 0.75345 1.00000
  Ir5 Ir 0.00000 0.00000 0.76382 1.00000
  Ir6 Ir 0.33842 0.66158 0.24655 1.00000

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