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H2Rh3Se2

Alexandria ALEX

Alex-ID: agm006265502 · 空间群: C2/m (#12)

基础信息

化学式
H2Rh3Se2
Alex-ID
agm006265502
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
97.14
ų
晶胞参数 a
3.1316
Å
晶胞参数 b
5.7349
Å
晶胞参数 c
5.6331
Å
α 角
92.39
°
β 角
106.05
°
γ 角
89.87
°

组成

元素组成(原子分数)
组成信息
化学式
H2Rh3Se2
H
2.00 · 28.6%
Rh
3.00 · 42.9%
Se
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0940
eV/atom
形成能
-0.1412
eV/atom
校正后总能量
-36.5033
eV
原始总能量
-36.5033
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
3.6548
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_198_spg12

分解产物

Rh2Se3 H8Rh3 Rh

计算时间

2024-02-20 22:22:21

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: agm006265502).

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 agm006265502
data_agm006265502
_cell_length_a     3.13162
_cell_length_b     5.73486
_cell_length_c     5.63313
_cell_angle_alpha  92.38933
_cell_angle_beta   106.04719
_cell_angle_gamma  89.86703
_cell_volume       97.13668
_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 0.88035 0.18981 0.75667 1.00000
  H2 H 0.11965 0.81019 0.24333 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.61082 0.62425 0.22122 1.00000
  Rh3 Rh 0.38918 0.37575 0.77878 1.00000
  Se1 Se 0.84400 0.68441 0.69033 1.00000
  Se2 Se 0.15600 0.31559 0.30967 1.00000
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