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ZnIn(H4Ir)2

Alexandria ALEX

Alex-ID: agm007604148 · 空间群: P1 (#1)

基础信息

化学式
ZnIn(H4Ir)2
Alex-ID
agm007604148
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
115.86
ų
晶胞参数 a
4.5878
Å
晶胞参数 b
4.4271
Å
晶胞参数 c
6.4170
Å
α 角
92.38
°
β 角
73.13
°
γ 角
111.35
°

组成

元素组成(原子分数)
组成信息
化学式
ZnIn(H4Ir)2
Zn
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0648
eV/atom
形成能
-0.0804
eV/atom
校正后总能量
-48.6528
eV
原始总能量
-48.6528
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
1.4197
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_2087_spg1

分解产物

Zn2H5Ir InH6Ir Ir ZnIr

计算时间

2024-03-06 01:10:15.071603

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: agm007604148).

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 agm007604148
data_agm007604148
_cell_length_a     4.58779
_cell_length_b     4.42710
_cell_length_c     6.41695
_cell_angle_alpha  92.37582
_cell_angle_beta   73.12966
_cell_angle_gamma  111.35103
_cell_volume       115.86108
_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
  Zn1 Zn 0.09700 0.05467 0.24890 1.00000
  In1 In 0.27245 0.41090 0.66779 1.00000
  H1 H 0.68573 0.96474 0.39934 1.00000
  H2 H 0.74171 0.52421 0.11904 1.00000
  H3 H 0.70195 0.07679 0.69512 1.00000
  H4 H 0.28509 0.95291 0.89849 1.00000
  H5 H 0.69611 0.96238 0.02681 1.00000
  H6 H 0.17753 0.80536 0.44578 1.00000
  H7 H 0.13227 0.48846 0.18053 1.00000
  H8 H 0.77287 0.59653 0.75537 1.00000
  Ir1 Ir 0.45165 0.69348 0.26389 1.00000
  Ir2 Ir 0.60879 0.25982 0.91096 1.00000
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