AcZn9Ir2

Alexandria ALEX

Alex-ID: agm044951929 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

AcZn9Ir2

Alex-ID

agm044951929

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

403.42

Å³

晶胞参数 a

8.3529

晶胞参数 b

8.3529

晶胞参数 c

8.3529

α 角

100.18

β 角

100.18

γ 角

130.28

组成

元素组成（原子分数）

组成信息

化学式

AcZn9Ir2

2.00 · 8.3%

18.00 · 75.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2954

eV/atom

校正后总能量

-73.7596

原始总能量

-73.7596

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.9075

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C9_111_spg141

分解产物

AcZn9Ir2

计算时间

2025-01-07 06:34:43

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: agm044951929).

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 agm044951929
data_agm044951929
_cell_length_a     8.35289
_cell_length_b     8.35289
_cell_length_c     8.35289
_cell_angle_alpha  100.18076
_cell_angle_beta   100.18076
_cell_angle_gamma  130.27761
_cell_volume       403.41739
_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
  Ac1 Ac 0.75000 0.25000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Zn3 Zn 0.31508 0.73124 0.16962 1.00000
  Zn4 Zn 0.56162 0.14546 0.83038 1.00000
  Zn5 Zn 0.39546 0.06508 0.08384 1.00000
  Zn6 Zn 0.98124 0.31162 0.91616 1.00000
  Zn7 Zn 0.68838 0.01876 0.08384 1.00000
  Zn8 Zn 0.93492 0.60454 0.91616 1.00000
  Zn9 Zn 0.26876 0.68492 0.83038 1.00000
  Zn10 Zn 0.85454 0.43838 0.16962 1.00000
  Zn11 Zn 0.93492 0.01876 0.33038 1.00000
  Zn12 Zn 0.68838 0.60454 0.66962 1.00000
  Zn13 Zn 0.85454 0.68492 0.41616 1.00000
  Zn14 Zn 0.26876 0.43838 0.58384 1.00000
  Zn15 Zn 0.56162 0.73124 0.41616 1.00000
  Zn16 Zn 0.31508 0.14546 0.58384 1.00000
  Zn17 Zn 0.98124 0.06508 0.66962 1.00000
  Zn18 Zn 0.39546 0.31162 0.33038 1.00000
  Ir1 Ir 0.12500 0.87500 0.25000 1.00000
  Ir2 Ir 0.62500 0.87500 0.75000 1.00000
  Ir3 Ir 0.12500 0.87500 0.75000 1.00000
  Ir4 Ir 0.12500 0.37500 0.25000 1.00000

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