导航

HEAS Data Platform · 材料科学计算数据库

Sc2In2BRh4

Alexandria ALEX

Alex-ID: agm004567916 · 空间群: I4/mmm (#139)

基础信息

化学式
Sc2In2BRh4
Alex-ID
agm004567916
元素数
4
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
146.42
ų
晶胞参数 a
5.8679
Å
晶胞参数 b
5.8679
Å
晶胞参数 c
5.8679
Å
α 角
93.06
°
β 角
118.25
°
γ 角
118.25
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2In2BRh4
Sc
2.00 · 22.2%
In
2.00 · 22.2%
B
1.00 · 11.1%
Rh
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1724
eV/atom
形成能
-0.6131
eV/atom
校正后总能量
-59.8031
eV
原始总能量
-59.8031
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
2.3869
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_166_spg139

分解产物

Sc2InB2Rh5 ScInRh2 ScIn3Rh4 ScB2

计算时间

2022-06-19 10:10:23.566637

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: agm004567916).

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 agm004567916
data_agm004567916
_cell_length_a     5.86790
_cell_length_b     5.86790
_cell_length_c     5.86790
_cell_angle_alpha  93.05920
_cell_angle_beta   118.24977
_cell_angle_gamma  118.24977
_cell_volume       146.42150
_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
  Sc1 Sc 1.00000 0.70241 0.70241 1.00000
  Sc2 Sc 0.00000 0.29759 0.29759 1.00000
  In1 In 0.50000 0.75000 0.25000 1.00000
  In2 In 0.50000 0.25000 0.75000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.75655 0.24345 1.00000
  Rh2 Rh 0.51311 0.75655 0.75655 1.00000
  Rh3 Rh 0.00000 0.24345 0.75655 1.00000
  Rh4 Rh 0.48689 0.24345 0.24345 1.00000
获取直接链接