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Ba2LiInRh2

Alexandria ALEX

Alex-ID: agm004756127 · 空间群: Ibam (#72)

基础信息

化学式
Ba2LiInRh2
Alex-ID
agm004756127
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
315.27
ų
晶胞参数 a
6.0580
Å
晶胞参数 b
6.4118
Å
晶胞参数 c
9.2374
Å
α 角
110.31
°
β 角
109.14
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2LiInRh2
Ba
4.00 · 33.3%
Li
2.00 · 16.7%
In
2.00 · 16.7%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0676
eV/atom
形成能
-0.2387
eV/atom
校正后总能量
-49.3286
eV
原始总能量
-49.3286
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0145
eV
费米能级态密度
6.5314
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_33_spg72

分解产物

Ba2InRh2 Li2InRh Ba3Rh LiRh

计算时间

2022-07-13 16:15:55.067990

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: agm004756127).

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 agm004756127
data_agm004756127
_cell_length_a     6.05804
_cell_length_b     6.41182
_cell_length_c     9.23743
_cell_angle_alpha  110.30739
_cell_angle_beta   109.14179
_cell_angle_gamma  90.00000
_cell_volume       315.26912
_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 0.40963 0.16716 0.33432 1.00000
  Ba2 Ba 0.59037 0.83284 0.66568 1.00000
  Ba3 Ba 0.07531 0.33284 0.66568 1.00000
  Ba4 Ba 0.92469 0.66716 0.33432 1.00000
  Li1 Li 0.00000 0.75000 0.00000 1.00000
  Li2 Li 0.00000 0.25000 0.00000 1.00000
  In1 In 0.50000 0.75000 0.00000 1.00000
  In2 In 0.50000 0.25000 0.00000 1.00000
  Rh1 Rh 0.84568 0.10477 0.20953 1.00000
  Rh2 Rh 0.36385 0.60477 0.20953 1.00000
  Rh3 Rh 0.63615 0.39523 0.79047 1.00000
  Rh4 Rh 0.15432 0.89523 0.79047 1.00000
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