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Ac2H5Rh2

Alexandria ALEX

Alex-ID: agm006458939 · 空间群: Ima2 (#46)

基础信息

化学式
Ac2H5Rh2
Alex-ID
agm006458939
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
268.07
ų
晶胞参数 a
8.3584
Å
晶胞参数 b
8.3584
Å
晶胞参数 c
8.3584
Å
α 角
146.22
°
β 角
123.17
°
γ 角
67.77
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2H5Rh2
Ac
4.00 · 22.2%
H
10.00 · 55.6%
Rh
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0223
eV/atom
形成能
-0.6191
eV/atom
校正后总能量
-89.3811
eV
原始总能量
-89.3811
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1402
eV
费米能级态密度
4.1992
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_198_spg46

分解产物

AcH4Rh AcRh

计算时间

2024-02-28 02:59:24.511343

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: agm006458939).

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 agm006458939
data_agm006458939
_cell_length_a     8.35841
_cell_length_b     8.35841
_cell_length_c     8.35841
_cell_angle_alpha  146.22282
_cell_angle_beta   123.16521
_cell_angle_gamma  67.77400
_cell_volume       268.07336
_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
  Ac1 Ac 0.14320 0.00000 0.14320 1.00000
  Ac2 Ac 0.64320 0.50000 0.14320 1.00000
  Ac3 Ac 0.54147 0.78847 0.82995 1.00000
  Ac4 Ac 0.04147 0.21153 0.75300 1.00000
  H1 H 0.45856 0.40198 0.68705 1.00000
  H2 H 0.28508 0.59802 0.05659 1.00000
  H3 H 0.95856 0.27151 0.05659 1.00000
  H4 H 0.78508 0.72849 0.68705 1.00000
  H5 H 0.90083 0.06090 0.27000 1.00000
  H6 H 0.20910 0.93910 0.83993 1.00000
  H7 H 0.40083 0.13083 0.83993 1.00000
  H8 H 0.70910 0.86917 0.27000 1.00000
  H9 H 0.19542 0.69181 0.38723 1.00000
  H10 H 0.69542 0.30819 0.50361 1.00000
  Rh1 Rh 0.34498 0.86206 0.44742 1.00000
  Rh2 Rh 0.58536 0.13794 0.48292 1.00000
  Rh3 Rh 0.84498 0.39756 0.48292 1.00000
  Rh4 Rh 0.08536 0.60244 0.44742 1.00000
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