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AcZn2H8Ir

Alexandria ALEX

Alex-ID: agm007180794 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
AcZn2H8Ir
Alex-ID
agm007180794
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
119.56
ų
晶胞参数 a
7.4051
Å
晶胞参数 b
7.4051
Å
晶胞参数 c
7.4051
Å
α 角
35.05
°
β 角
35.05
°
γ 角
35.05
°

组成

元素组成（原子分数）
组成信息
化学式
AcZn2H8Ir
Ac
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Ir
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2691
eV/atom
形成能
-0.1650
eV/atom
校正后总能量
-43.4239
eV
原始总能量
-43.4239
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
2.3067
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_4_spg155

分解产物

ZnH2 AcH6Ir Zn

计算时间

2024-01-28 18:26:28.615946

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: agm007180794).

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 agm007180794
data_agm007180794
_cell_length_a     7.40512
_cell_length_b     7.40512
_cell_length_c     7.40512
_cell_angle_alpha  35.04547
_cell_angle_beta   35.04547
_cell_angle_gamma  35.04547
_cell_volume       119.56095
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.72285 0.72285 0.72285 1.00000
  Zn2 Zn 0.27715 0.27715 0.27715 1.00000
  H1 H 0.81994 0.81994 0.81994 1.00000
  H2 H 0.31334 0.11796 0.72979 1.00000
  H3 H 0.18006 0.18006 0.18006 1.00000
  H4 H 0.11796 0.72979 0.31334 1.00000
  H5 H 0.88204 0.27021 0.68666 1.00000
  H6 H 0.72979 0.31334 0.11796 1.00000
  H7 H 0.27021 0.68666 0.88204 1.00000
  H8 H 0.68666 0.88204 0.27021 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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