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Al2FeH5Rh

Alexandria ALEX

Alex-ID: agm006969079 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Al2FeH5Rh
Alex-ID
agm006969079
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
148.77
ų
晶胞参数 a
7.0563
Å
晶胞参数 b
7.0563
Å
晶胞参数 c
7.7706
Å
α 角
90.00
°
β 角
90.00
°
γ 角
157.39
°

组成

元素组成(原子分数)
组成信息
化学式
Al2FeH5Rh
Al
4.00 · 22.2%
Fe
2.00 · 11.1%
H
10.00 · 55.6%
Rh
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1781
eV/atom
形成能
-0.1639
eV/atom
校正后总能量
-81.9577
eV
原始总能量
-81.9576
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0136
eV
费米能级态密度
2.9102
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

AlFeH3 AlRh H2

计算时间

2024-01-27 15:42:19.269870

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: agm006969079).

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 agm006969079
data_agm006969079
_cell_length_a     7.05634
_cell_length_b     7.05634
_cell_length_c     7.77058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.38698
_cell_volume       148.76962
_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 0.67943 0.32057 0.35535 1.00000
  Al2 Al 0.45029 0.54971 0.22921 1.00000
  Al3 Al 0.32057 0.67943 0.85535 1.00000
  Al4 Al 0.54971 0.45029 0.72921 1.00000
  Fe1 Fe 0.04188 0.95812 0.45535 1.00000
  Fe2 Fe 0.95812 0.04188 0.95535 1.00000
  H1 H 0.11885 0.88115 0.60162 1.00000
  H2 H 0.82809 0.17191 0.32834 1.00000
  H3 H 0.04530 0.95470 0.25651 1.00000
  H4 H 0.19347 0.80653 0.11639 1.00000
  H5 H 0.52663 0.47337 0.01207 1.00000
  H6 H 0.88115 0.11885 0.10162 1.00000
  H7 H 0.17191 0.82809 0.82834 1.00000
  H8 H 0.95470 0.04530 0.75651 1.00000
  H9 H 0.80653 0.19347 0.61639 1.00000
  H10 H 0.47337 0.52663 0.51207 1.00000
  Rh1 Rh 0.67467 0.32533 0.96913 1.00000
  Rh2 Rh 0.32533 0.67467 0.46913 1.00000
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