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ZnH7Ir2

Alexandria ALEX

Alex-ID: agm006201872 · 空间群: P1 (#1)

基础信息

化学式
ZnH7Ir2
Alex-ID
agm006201872
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
78.61
ų
晶胞参数 a
4.5433
Å
晶胞参数 b
4.6651
Å
晶胞参数 c
5.2323
Å
α 角
113.13
°
β 角
57.45
°
γ 角
121.68
°

组成

元素组成(原子分数)
组成信息
化学式
ZnH7Ir2
H
7.00 · 70.0%
Ir
2.00 · 20.0%
Zn
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0535
eV/atom
形成能
-0.0219
eV/atom
校正后总能量
-41.8977
eV
原始总能量
-41.8977
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
0.8571
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_820_spg8

分解产物

ZnH5Ir Ir H2

计算时间

2024-02-01 15:08:51

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: agm006201872).

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 agm006201872
data_agm006201872
_cell_length_a     4.54330
_cell_length_b     4.66505
_cell_length_c     5.23235
_cell_angle_alpha  113.12646
_cell_angle_beta   57.45428
_cell_angle_gamma  121.68209
_cell_volume       78.60712
_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 0.08180 0.70949 0.31678 1.00000
  H2 H 0.95486 0.95619 0.77544 1.00000
  H3 H 0.50787 0.56719 0.80563 1.00000
  H4 H 0.01335 0.08357 0.13869 1.00000
  H5 H 0.44691 0.77496 0.48771 1.00000
  H6 H 0.48937 0.21265 0.43504 1.00000
  H7 H 0.86598 0.26201 0.60003 1.00000
  Ir1 Ir 0.40558 0.12918 0.77813 1.00000
  Ir2 Ir 0.54601 0.86170 0.13012 1.00000
  Zn1 Zn 0.92066 0.50045 0.00058 1.00000
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