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Ac5HRuRh2

Alexandria ALEX

Alex-ID: agm005151925 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ac5HRuRh2
Alex-ID
agm005151925
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
498.97
ų
晶胞参数 a
4.2594
Å
晶胞参数 b
9.3059
Å
晶胞参数 c
12.9314
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.23
°

组成

元素组成(原子分数)
组成信息
化学式
Ac5HRuRh2
Ac
10.00 · 55.6%
H
2.00 · 11.1%
Ru
2.00 · 11.1%
Rh
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1033
eV/atom
形成能
-0.4073
eV/atom
校正后总能量
-102.8527
eV
原始总能量
-102.8527
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0421
eV
费米能级态密度
9.0924
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Ac3Rh2 Ac6Ru2Rh AcH2 Ru

计算时间

2023-01-07 23:08:59.107948

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: agm005151925).

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 agm005151925
data_agm005151925
_cell_length_a     4.25942
_cell_length_b     9.30588
_cell_length_c     12.93141
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.22976
_cell_volume       498.96720
_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 0.34932 0.69864 0.02057 1.00000
  Ac2 Ac 0.68803 0.37606 0.87287 1.00000
  Ac3 Ac 0.49566 0.99133 0.75332 1.00000
  Ac4 Ac 0.29801 0.59602 0.68576 1.00000
  Ac5 Ac 0.97144 0.94287 0.49607 1.00000
  Ac6 Ac 0.65068 0.30136 0.52057 1.00000
  Ac7 Ac 0.31197 0.62394 0.37287 1.00000
  Ac8 Ac 0.50434 0.00867 0.25332 1.00000
  Ac9 Ac 0.70199 0.40398 0.18576 1.00000
  Ac10 Ac 0.02856 0.05713 0.99607 1.00000
  H1 H 0.55564 0.11129 0.91725 1.00000
  H2 H 0.44436 0.88871 0.41725 1.00000
  Ru1 Ru 0.81501 0.63003 0.53354 1.00000
  Ru2 Ru 0.18499 0.36997 0.03354 1.00000
  Rh1 Rh 0.88583 0.77165 0.84483 1.00000
  Rh2 Rh 0.11149 0.22298 0.69975 1.00000
  Rh3 Rh 0.11417 0.22835 0.34483 1.00000
  Rh4 Rh 0.88851 0.77702 0.19975 1.00000
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