导航

HEAS Data Platform · 材料科学计算数据库

SrBi2Rh3

Alexandria ALEX

Alex-ID: agm005874752 · 空间群: C2/m (#12)

基础信息

化学式
SrBi2Rh3
Alex-ID
agm005874752
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
398.13
ų
晶胞参数 a
4.3704
Å
晶胞参数 b
9.2293
Å
晶胞参数 c
10.5978
Å
α 角
106.06
°
β 角
90.00
°
γ 角
103.70
°

组成

元素组成(原子分数)
组成信息
化学式
SrBi2Rh3
Sr
3.00 · 16.7%
Bi
6.00 · 33.3%
Rh
9.00 · 50.0%

能量与稳定性

凸包上方能量
0.0492
eV/atom
形成能
-0.3062
eV/atom
校正后总能量
-100.0280
eV
原始总能量
-100.0280
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
10.3821
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_326_spg12

分解产物

Sr(BiRh)2 Rh

计算时间

2023-08-25 03:16:38.588755

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: agm005874752).

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 agm005874752
data_agm005874752
_cell_length_a     4.37043
_cell_length_b     9.22931
_cell_length_c     10.59782
_cell_angle_alpha  106.06023
_cell_angle_beta   90.00000
_cell_angle_gamma  103.69591
_cell_volume       398.12622
_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
  Sr1 Sr 0.16777 0.33555 0.71439 1.00000
  Sr2 Sr 0.83223 0.66445 0.28561 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.18927 0.37854 0.12331 1.00000
  Bi2 Bi 0.81073 0.62146 0.87669 1.00000
  Bi3 Bi 0.46253 0.92505 0.22245 1.00000
  Bi4 Bi 0.53747 0.07495 0.77755 1.00000
  Bi5 Bi 0.35897 0.71795 0.53561 1.00000
  Bi6 Bi 0.64103 0.28205 0.46439 1.00000
  Rh1 Rh 0.04525 0.09049 0.33433 1.00000
  Rh2 Rh 0.95475 0.90951 0.66567 1.00000
  Rh3 Rh 0.21130 0.42259 0.39213 1.00000
  Rh4 Rh 0.78870 0.57741 0.60787 1.00000
  Rh5 Rh 0.61993 0.23986 0.20640 1.00000
  Rh6 Rh 0.38007 0.76014 0.79360 1.00000
  Rh7 Rh 0.50000 0.00000 0.50000 1.00000
  Rh8 Rh 0.31847 0.63695 0.03612 1.00000
  Rh9 Rh 0.68153 0.36305 0.96388 1.00000
获取直接链接