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BaIn(H3Rh)2

Alexandria ALEX

Alex-ID: agm007467775 · 空间群: C2/c (#15)

基础信息

化学式
BaIn(H3Rh)2
Alex-ID
agm007467775
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
283.66
ų
晶胞参数 a
7.1692
Å
晶胞参数 b
7.1692
Å
晶胞参数 c
7.0277
Å
α 角
69.77
°
β 角
69.77
°
γ 角
106.16
°

组成

元素组成(原子分数)
组成信息
化学式
BaIn(H3Rh)2
Ba
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1380
eV/atom
形成能
-0.2941
eV/atom
校正后总能量
-83.5486
eV
原始总能量
-83.5486
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
3.4943
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

Ba(H3Rh)2 Ba3(H6Rh)2 In(H4Rh)2 InRh

计算时间

2024-03-26 07:01:09.139030

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: agm007467775).

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 agm007467775
data_agm007467775
_cell_length_a     7.16920
_cell_length_b     7.16920
_cell_length_c     7.02770
_cell_angle_alpha  69.76808
_cell_angle_beta   69.76808
_cell_angle_gamma  106.16421
_cell_volume       283.66186
_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 0.86534 0.13466 0.25000 1.00000
  Ba2 Ba 0.13466 0.86534 0.75000 1.00000
  In1 In 0.35949 0.64051 0.25000 1.00000
  In2 In 0.64051 0.35949 0.75000 1.00000
  H1 H 0.48941 0.14249 0.25838 1.00000
  H2 H 0.85751 0.51059 0.24162 1.00000
  H3 H 0.51059 0.85751 0.74162 1.00000
  H4 H 0.14249 0.48941 0.75838 1.00000
  H5 H 0.94452 0.13411 0.57865 1.00000
  H6 H 0.86589 0.05548 0.92135 1.00000
  H7 H 0.05548 0.86589 0.42135 1.00000
  H8 H 0.13411 0.94452 0.07865 1.00000
  H9 H 0.31780 0.27155 0.14416 1.00000
  H10 H 0.72845 0.68220 0.35584 1.00000
  H11 H 0.68220 0.72845 0.85584 1.00000
  H12 H 0.27155 0.31780 0.64416 1.00000
  Rh1 Rh 0.04555 0.32937 0.66237 1.00000
  Rh2 Rh 0.67063 0.95445 0.83763 1.00000
  Rh3 Rh 0.95445 0.67063 0.33763 1.00000
  Rh4 Rh 0.32937 0.04555 0.16237 1.00000
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