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H9Rh2N3

Alexandria ALEX

Alex-ID: agm006201883 · 空间群: P1 (#1)

基础信息

化学式
H9Rh2N3
Alex-ID
agm006201883
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
136.57
ų
晶胞参数 a
5.1018
Å
晶胞参数 b
8.6124
Å
晶胞参数 c
3.8333
Å
α 角
59.01
°
β 角
91.29
°
γ 角
106.81
°

组成

元素组成(原子分数)
组成信息
化学式
H9Rh2N3
Rh
2.00 · 14.3%
N
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.4447
eV/atom
形成能
-0.0195
eV/atom
校正后总能量
-67.9906
eV
原始总能量
-67.9906
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1140
eV
费米能级态密度
2.1795
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1159_spg1

分解产物

Rh H3N

计算时间

2024-02-02 06:01:22

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: agm006201883).

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 agm006201883
data_agm006201883
_cell_length_a     5.10181
_cell_length_b     8.61235
_cell_length_c     3.83329
_cell_angle_alpha  59.00809
_cell_angle_beta   91.29260
_cell_angle_gamma  106.81019
_cell_volume       136.56600
_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
  Rh1 Rh 0.36479 0.61327 0.91373 1.00000
  Rh2 Rh 0.65789 0.34029 0.23339 1.00000
  N1 N 0.35634 0.67198 0.34568 1.00000
  N2 N 0.01934 0.97942 0.95084 1.00000
  N3 N 0.64302 0.29203 0.78854 1.00000
  H1 H 0.82961 0.87707 0.10080 1.00000
  H2 H 0.00216 0.10760 0.88128 1.00000
  H3 H 0.26721 0.77879 0.22170 1.00000
  H4 H 0.50688 0.15046 0.94785 1.00000
  H5 H 0.22776 0.77524 0.71921 1.00000
  H6 H 0.33963 0.35766 0.18925 1.00000
  H7 H 0.05162 0.98983 0.67591 1.00000
  H8 H 0.02585 0.50221 0.03030 1.00000
  H9 H 0.70792 0.56416 0.00150 1.00000
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