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Zn2H7Ir

Alexandria ALEX

Alex-ID: agm006201874 · 空间群: C2/m (#12)

基础信息

化学式
Zn2H7Ir
Alex-ID
agm006201874
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
93.41
ų
晶胞参数 a
4.4383
Å
晶胞参数 b
4.4399
Å
晶胞参数 c
6.0201
Å
α 角
113.80
°
β 角
66.15
°
γ 角
116.53
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2H7Ir
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Ir
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0106
eV/atom
形成能
-0.1105
eV/atom
校正后总能量
-35.2005
eV
原始总能量
-35.2005
eV

电子结构

间接带隙
2.1778
eV
直接带隙
3.3157
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_484_spg166

分解产物

Zn2H5Ir H2

计算时间

2023-12-28 21:51:50

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: agm006201874).

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 agm006201874
data_agm006201874
_cell_length_a     4.43827
_cell_length_b     4.43993
_cell_length_c     6.02010
_cell_angle_alpha  113.79655
_cell_angle_beta   66.15040
_cell_angle_gamma  116.52953
_cell_volume       93.40501
_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
  H1 H 0.07895 0.70049 0.24081 1.00000
  H2 H 0.86745 0.01110 0.75282 1.00000
  H3 H 0.31957 0.46228 0.75341 1.00000
  H4 H 0.14900 0.17911 0.09004 1.00000
  H5 H 0.47350 0.85573 0.49677 1.00000
  H6 H 0.62697 0.24909 0.24014 1.00000
  H7 H 0.79752 0.53244 0.90366 1.00000
  Zn1 Zn 0.39208 0.93686 0.80447 1.00000
  Zn2 Zn 0.55405 0.77454 0.18926 1.00000
  Ir1 Ir 0.97332 0.35575 0.99678 1.00000
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