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AlFeH5Ru2

Alexandria ALEX

Alex-ID: agm007129386 · 空间群: Cmc2_1 (#36)

基础信息

化学式
AlFeH5Ru2
Alex-ID
agm007129386
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
146.35
ų
晶胞参数 a
7.2773
Å
晶胞参数 b
7.2773
Å
晶胞参数 c
7.0267
Å
α 角
90.00
°
β 角
90.00
°
γ 角
156.84
°

组成

元素组成(原子分数)
组成信息
化学式
AlFeH5Ru2
Al
2.00 · 11.1%
Fe
2.00 · 11.1%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1522
eV/atom
形成能
-0.0194
eV/atom
校正后总能量
-94.2667
eV
原始总能量
-94.2667
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
5.4898
总磁矩
6.8620
μB

其他信息

原型 ID

ABC2D5_197_spg36

分解产物

AlH3Ru FeH Ru H8Ru3

计算时间

2024-03-15 19:02:48.737527

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: agm007129386).

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 agm007129386
data_agm007129386
_cell_length_a     7.27729
_cell_length_b     7.27729
_cell_length_c     7.02674
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.84101
_cell_volume       146.35255
_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
  Al1 Al 0.29721 0.70279 0.57571 1.00000
  Al2 Al 0.70279 0.29721 0.07571 1.00000
  Fe1 Fe 0.42095 0.57905 0.99296 1.00000
  Fe2 Fe 0.57905 0.42095 0.49296 1.00000
  H1 H 0.55730 0.44270 0.00745 1.00000
  H2 H 0.31390 0.68610 0.16559 1.00000
  H3 H 0.49200 0.50800 0.25915 1.00000
  H4 H 0.74239 0.25761 0.36449 1.00000
  H5 H 0.12433 0.87567 0.36321 1.00000
  H6 H 0.44270 0.55730 0.50745 1.00000
  H7 H 0.68610 0.31390 0.66559 1.00000
  H8 H 0.50800 0.49200 0.75915 1.00000
  H9 H 0.25761 0.74239 0.86449 1.00000
  H10 H 0.87567 0.12433 0.86321 1.00000
  Ru1 Ru 0.05457 0.94543 0.16272 1.00000
  Ru2 Ru 0.85053 0.14947 0.28474 1.00000
  Ru3 Ru 0.94543 0.05457 0.66272 1.00000
  Ru4 Ru 0.14947 0.85053 0.78474 1.00000
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