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Zn(H3Rh2)2

Alexandria ALEX

Alex-ID: agm007338079 · 空间群: Cm (#8)

基础信息

化学式
Zn(H3Rh2)2
Alex-ID
agm007338079
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
95.93
ų
晶胞参数 a
5.2163
Å
晶胞参数 b
5.2163
Å
晶胞参数 c
4.5245
Å
α 角
64.18
°
β 角
64.18
°
γ 角
65.66
°

组成

元素组成(原子分数)
组成信息
化学式
Zn(H3Rh2)2
Zn
1.00 · 9.1%
H
6.00 · 54.5%
Rh
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0831
eV/atom
形成能
-0.0631
eV/atom
校正后总能量
-50.8168
eV
原始总能量
-50.8167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0106
eV
费米能级态密度
7.0454
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_235_spg8

分解产物

Zn(HRh)2 H8Rh3 Rh

计算时间

2024-03-16 01:01:17.428069

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: agm007338079).

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 agm007338079
data_agm007338079
_cell_length_a     5.21634
_cell_length_b     5.21634
_cell_length_c     4.52453
_cell_angle_alpha  64.18119
_cell_angle_beta   64.18119
_cell_angle_gamma  65.65617
_cell_volume       95.92543
_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 0.12082 0.12082 0.15399 1.00000
  H1 H 0.65322 0.17956 0.51937 1.00000
  H2 H 0.17956 0.65322 0.51937 1.00000
  H3 H 0.51590 0.51590 0.00710 1.00000
  H4 H 0.89494 0.41418 0.50767 1.00000
  H5 H 0.78825 0.78825 0.94760 1.00000
  H6 H 0.41418 0.89494 0.50767 1.00000
  Rh1 Rh 0.77769 0.77769 0.55080 1.00000
  Rh2 Rh 0.68926 0.18219 0.89021 1.00000
  Rh3 Rh 0.28370 0.28370 0.50605 1.00000
  Rh4 Rh 0.18219 0.68926 0.89021 1.00000
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