Ba5RhI5

Alexandria ALEX

Alex-ID: agm003674081 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba5RhI5

Alex-ID

agm003674081

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

531.25

Å³

晶胞参数 a

6.9983

晶胞参数 b

8.8647

晶胞参数 c

9.8690

α 角

107.59

β 角

90.00

γ 角

113.25

组成

元素组成（原子分数）

组成信息

化学式

Ba5RhI5

5.00 · 45.5%

1.00 · 9.1%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.0171

eV/atom

形成能

-1.2765

eV/atom

校正后总能量

-38.7569

原始总能量

-38.7569

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

6.8348

总磁矩

1.1768

μB

其他信息

原型 ID

AB5C5_0_spg12

分解产物

Ba6Rh Ba4RhI4 BaI2

计算时间

2022-04-09 16:30:34.315730

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: agm003674081).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003674081
data_agm003674081
_cell_length_a     6.99827
_cell_length_b     8.86475
_cell_length_c     9.86904
_cell_angle_alpha  107.58636
_cell_angle_beta   90.00000
_cell_angle_gamma  113.24882
_cell_volume       531.25295
_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 0.86493 0.72985 0.14348 1.00000
  Ba2 Ba 0.85803 0.71605 0.70676 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.14197 0.28395 0.29324 1.00000
  Ba5 Ba 0.13507 0.27015 0.85652 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  I1 I 0.69624 0.39249 0.33052 1.00000
  I2 I 0.67466 0.34933 0.83352 1.00000
  I3 I 0.00000 0.00000 0.50000 1.00000
  I4 I 0.32534 0.65067 0.16648 1.00000
  I5 I 0.30376 0.60751 0.66948 1.00000

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