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Al2NiH8Rh

Alexandria ALEX

Alex-ID: agm007186864 · 空间群: P-1 (#2)

基础信息

化学式
Al2NiH8Rh
Alex-ID
agm007186864
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
118.77
ų
晶胞参数 a
4.2530
Å
晶胞参数 b
5.1165
Å
晶胞参数 c
5.5531
Å
α 角
99.06
°
β 角
84.95
°
γ 角
88.53
°

组成

元素组成(原子分数)
组成信息
化学式
Al2NiH8Rh
Al
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1862
eV/atom
形成能
-0.1040
eV/atom
校正后总能量
-47.7925
eV
原始总能量
-47.7925
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
1.9374
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1244_spg12

分解产物

H2 AlNi AlRh

计算时间

2024-01-28 09:37:01.318731

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: agm007186864).

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 agm007186864
data_agm007186864
_cell_length_a     4.25301
_cell_length_b     5.11650
_cell_length_c     5.55308
_cell_angle_alpha  99.06026
_cell_angle_beta   84.94732
_cell_angle_gamma  88.52980
_cell_volume       118.77044
_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 0.02367 0.58088 0.72880 1.00000
  Al2 Al 0.97633 0.41912 0.27120 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.09820 0.92180 0.71861 1.00000
  H2 H 0.41718 0.43033 0.70607 1.00000
  H3 H 0.90180 0.07820 0.28139 1.00000
  H4 H 0.29789 0.21284 0.03555 1.00000
  H5 H 0.70211 0.78716 0.96445 1.00000
  H6 H 0.78580 0.24541 0.90589 1.00000
  H7 H 0.21420 0.75459 0.09411 1.00000
  H8 H 0.58282 0.56967 0.29393 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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