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ScBRh

Alexandria ALEX

Alex-ID: agm002017591 · 空间群: Cm (#8)

基础信息

化学式
ScBRh
Alex-ID
agm002017591
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
156.20
ų
晶胞参数 a
5.6637
Å
晶胞参数 b
4.8439
Å
晶胞参数 c
7.9095
Å
α 角
90.00
°
β 角
133.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScBRh
Sc
4.00 · 33.3%
B
4.00 · 33.3%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2072
eV/atom
形成能
-0.6778
eV/atom
校正后总能量
-89.5748
eV
原始总能量
-89.5748
eV

电子结构

间接带隙
0.0939
eV
直接带隙
0.3511
eV
费米能级态密度
1.6524
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_763_spg74

分解产物

Sc3B2Rh5 ScB2 ScRh

计算时间

2021-09-28 09:53:28

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: agm002017591).

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 agm002017591
data_agm002017591
_cell_length_a     5.66369
_cell_length_b     4.84391
_cell_length_c     7.90953
_cell_angle_alpha  90.00000
_cell_angle_beta   133.95704
_cell_angle_gamma  90.00000
_cell_volume       156.20465
_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 0.32748 0.00000 0.67957 1.00000
  Sc2 Sc 0.32748 0.50000 0.17957 1.00000
  Sc3 Sc 0.99600 0.00000 0.16194 1.00000
  Sc4 Sc 0.99600 0.50000 0.66194 1.00000
  B1 B 0.53464 0.67899 0.02383 1.00000
  B2 B 0.53464 0.32101 0.02383 1.00000
  B3 B 0.53464 0.17899 0.52383 1.00000
  B4 B 0.53464 0.82101 0.52383 1.00000
  Rh1 Rh 0.04029 0.00000 0.83719 1.00000
  Rh2 Rh 0.04029 0.50000 0.33719 1.00000
  Rh3 Rh 0.65333 0.00000 0.31772 1.00000
  Rh4 Rh 0.65333 0.50000 0.81772 1.00000
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