Dy(Zn5Ir)2

Alexandria ALEX

Alex-ID: agm017752002 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Dy(Zn5Ir)2

Alex-ID

agm017752002

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

413.41

Å³

晶胞参数 a

6.8879

晶胞参数 b

6.8879

晶胞参数 c

8.8430

α 角

90.00

β 角

90.00

γ 角

99.80

组成

元素组成（原子分数）

组成信息

化学式

Dy(Zn5Ir)2

2.00 · 7.7%

20.00 · 76.9%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0355

eV/atom

形成能

-0.2613

eV/atom

校正后总能量

-77.0095

原始总能量

-77.0095

电子结构

间接带隙

0.0000

直接带隙

0.0245

费米能级态密度

11.0088

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C10_2_spg63

分解产物

Dy(Zn10Ir)2 Zn41Ir8 DyZn4Ir

计算时间

2025-03-01 00:56:04

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: agm017752002).

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 agm017752002
data_agm017752002
_cell_length_a     6.88789
_cell_length_b     6.88789
_cell_length_c     8.84299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.80454
_cell_volume       413.41123
_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 0.36245 0.63755 0.25000 1.00000
  Dy2 Dy 0.63755 0.36245 0.75000 1.00000
  Zn1 Zn 0.89503 0.64939 0.25000 1.00000
  Zn2 Zn 0.10497 0.35061 0.75000 1.00000
  Zn3 Zn 0.35061 0.10497 0.25000 1.00000
  Zn4 Zn 0.64939 0.89503 0.75000 1.00000
  Zn5 Zn 0.02607 0.28464 0.25000 1.00000
  Zn6 Zn 0.97393 0.71536 0.75000 1.00000
  Zn7 Zn 0.71536 0.97393 0.25000 1.00000
  Zn8 Zn 0.28464 0.02607 0.75000 1.00000
  Zn9 Zn 0.36030 0.63970 0.89977 1.00000
  Zn10 Zn 0.63970 0.36030 0.39977 1.00000
  Zn11 Zn 0.36030 0.63970 0.60023 1.00000
  Zn12 Zn 0.63970 0.36030 0.10023 1.00000
  Zn13 Zn 0.12330 0.87670 0.46770 1.00000
  Zn14 Zn 0.87670 0.12330 0.96770 1.00000
  Zn15 Zn 0.12330 0.87670 0.03230 1.00000
  Zn16 Zn 0.87670 0.12330 0.53230 1.00000
  Zn17 Zn 0.27256 0.27256 0.50000 1.00000
  Zn18 Zn 0.72744 0.72744 0.00000 1.00000
  Zn19 Zn 0.72744 0.72744 0.50000 1.00000
  Zn20 Zn 0.27256 0.27256 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.50000 0.00000 0.50000 1.00000

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