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BaNiH6Rh

Alexandria ALEX

Alex-ID: agm007019882 · 空间群: Imma (#74)

基础信息

化学式
BaNiH6Rh
Alex-ID
agm007019882
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
173.00
ų
晶胞参数 a
6.2607
Å
晶胞参数 b
6.2607
Å
晶胞参数 c
6.2607
Å
α 角
118.31
°
β 角
121.92
°
γ 角
89.83
°

组成

元素组成(原子分数)
组成信息
化学式
BaNiH6Rh
Ba
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%
Rh
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0190
eV/atom
形成能
-0.3928
eV/atom
校正后总能量
-76.0633
eV
原始总能量
-76.0632
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
1.9254
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_639_spg5

分解产物

Ba3(H6Rh)2 NiH4 Ni3H4 Ba(H3Rh)2

计算时间

2024-03-26 06:06:13.718429

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: agm007019882).

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 agm007019882
data_agm007019882
_cell_length_a     6.26067
_cell_length_b     6.26067
_cell_length_c     6.26067
_cell_angle_alpha  118.30924
_cell_angle_beta   121.92285
_cell_angle_gamma  89.82771
_cell_volume       172.99781
_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
  Ba1 Ba 0.61825 0.86825 0.75000 1.00000
  Ba2 Ba 0.38175 0.13175 0.25000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  H1 H 0.08006 0.83006 0.25000 1.00000
  H2 H 0.68314 0.43314 0.25000 1.00000
  H3 H 0.66581 0.43116 0.85221 1.00000
  H4 H 0.07895 0.81360 0.64779 1.00000
  H5 H 0.07895 0.43116 0.26535 1.00000
  H6 H 0.66581 0.81360 0.23465 1.00000
  H7 H 0.91994 0.16994 0.75000 1.00000
  H8 H 0.31686 0.56686 0.75000 1.00000
  H9 H 0.33419 0.56884 0.14779 1.00000
  H10 H 0.92105 0.18640 0.35221 1.00000
  H11 H 0.92105 0.56884 0.73465 1.00000
  H12 H 0.33419 0.18640 0.76535 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
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