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Ba6Sb2RhI3

Alexandria ALEX

Alex-ID: agm041106901 · 空间群: C2/m (#12)

基础信息

化学式
Ba6Sb2RhI3
Alex-ID
agm041106901
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
534.66
ų
晶胞参数 a
8.5436
Å
晶胞参数 b
8.5436
Å
晶胞参数 c
8.9246
Å
α 角
80.81
°
β 角
80.81
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ba6Sb2RhI3
Ba
6.00 · 50.0%
Sb
2.00 · 16.7%
Rh
1.00 · 8.3%
I
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0012
eV/atom
形成能
-1.2040
eV/atom
校正后总能量
-46.2306
eV
原始总能量
-46.2306
eV

电子结构

间接带隙
1.3390
eV
直接带隙
1.3694
eV
费米能级态密度
-0.0015
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_594_spg8

分解产物

Ba3RhI2 Ba4Rh Ba2SbI Ba2Rh2I

计算时间

2024-11-01 04:09:40.559327

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: agm041106901).

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 agm041106901
data_agm041106901
_cell_length_a     8.54361
_cell_length_b     8.54361
_cell_length_c     8.92460
_cell_angle_alpha  80.80667
_cell_angle_beta   80.80667
_cell_angle_gamma  119.98813
_cell_volume       534.65826
_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 0.62053 0.93091 0.70696 1.00000
  Ba2 Ba 0.75878 0.75878 0.29352 1.00000
  Ba3 Ba 0.37947 0.06909 0.29304 1.00000
  Ba4 Ba 0.93091 0.62053 0.70696 1.00000
  Ba5 Ba 0.24122 0.24122 0.70648 1.00000
  Ba6 Ba 0.06909 0.37947 0.29304 1.00000
  Sb1 Sb 0.66670 0.33330 0.50000 1.00000
  Sb2 Sb 0.33330 0.66670 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  I1 I 0.83192 0.16808 0.00000 1.00000
  I2 I 0.16808 0.83192 0.00000 1.00000
  I3 I 0.50000 0.50000 0.00000 1.00000
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