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Zn3H9Ir4

Alexandria ALEX

Alex-ID: agm006368552 · 空间群: P1 (#1)

基础信息

化学式
Zn3H9Ir4
Alex-ID
agm006368552
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
144.16
ų
晶胞参数 a
4.4309
Å
晶胞参数 b
4.8623
Å
晶胞参数 c
7.6415
Å
α 角
83.36
°
β 角
106.93
°
γ 角
113.75
°

组成

元素组成(原子分数)
组成信息
化学式
Zn3H9Ir4
Zn
3.00 · 18.8%
H
9.00 · 56.3%
Ir
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1173
eV/atom
形成能
-0.0019
eV/atom
校正后总能量
-68.4661
eV
原始总能量
-68.4661
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
3.8046
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C9_77_spg1

分解产物

ZnH5Ir Zn2H5Ir Ir

计算时间

2024-02-25 06:44:41

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: agm006368552).

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 agm006368552
data_agm006368552
_cell_length_a     4.43085
_cell_length_b     4.86231
_cell_length_c     7.64154
_cell_angle_alpha  83.35838
_cell_angle_beta   106.93371
_cell_angle_gamma  113.74835
_cell_volume       144.15634
_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 0.94257 0.08413 0.82266 1.00000
  Zn2 Zn 0.62363 0.80802 0.48757 1.00000
  Zn3 Zn 0.88691 0.37380 0.32008 1.00000
  H1 H 0.40013 0.86982 0.94913 1.00000
  H2 H 0.44747 0.32255 0.00432 1.00000
  H3 H 0.90701 0.32171 0.01382 1.00000
  H4 H 0.30295 0.10342 0.54646 1.00000
  H5 H 0.30657 0.48080 0.66966 1.00000
  H6 H 0.85011 0.48127 0.66243 1.00000
  H7 H 0.19843 0.84648 0.14644 1.00000
  H8 H 0.39118 0.30633 0.28721 1.00000
  H9 H 0.74808 0.88235 0.13927 1.00000
  Ir1 Ir 0.25668 0.82326 0.71443 1.00000
  Ir2 Ir 0.09287 0.94430 0.32428 1.00000
  Ir3 Ir 0.65620 0.46035 0.82940 1.00000
  Ir4 Ir 0.33680 0.56520 0.10423 1.00000
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