Sc5BRh15

Alexandria ALEX

Alex-ID: agm003227331 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Sc5BRh15

Alex-ID

agm003227331

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

314.21

Å³

晶胞参数 a

4.0173

晶胞参数 b

4.0173

晶胞参数 c

19.4693

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sc5BRh15

5.00 · 23.8%

1.00 · 4.8%

15.00 · 71.4%

能量与稳定性

凸包上方能量

0.0358

eV/atom

形成能

-0.6418

eV/atom

校正后总能量

-162.0848

原始总能量

-162.0848

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.6982

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C15_0_spg123

分解产物

ScRh3 Sc2BRh6

计算时间

2021-12-09 16:18:16.200179

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: agm003227331).

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 agm003227331
data_agm003227331
_cell_length_a     4.01732
_cell_length_b     4.01732
_cell_length_c     19.46933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.21300
_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 0.00000 0.00000 0.89540 1.00000
  Sc2 Sc 0.00000 0.00000 0.10460 1.00000
  Sc3 Sc 0.00000 0.00000 0.30155 1.00000
  Sc4 Sc 0.00000 0.00000 0.50000 1.00000
  Sc5 Sc 0.00000 0.00000 0.69845 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.89221 1.00000
  Rh2 Rh 0.50000 0.50000 0.10779 1.00000
  Rh3 Rh 0.50000 0.50000 0.30402 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
  Rh5 Rh 0.50000 0.50000 0.69598 1.00000
  Rh6 Rh 0.50000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50000 0.00000 0.20392 1.00000
  Rh8 Rh 0.50000 0.00000 0.40161 1.00000
  Rh9 Rh 0.50000 0.00000 0.59839 1.00000
  Rh10 Rh 0.50000 0.00000 0.79608 1.00000
  Rh11 Rh 0.00000 0.50000 0.00000 1.00000
  Rh12 Rh 0.00000 0.50000 0.20392 1.00000
  Rh13 Rh 0.00000 0.50000 0.40161 1.00000
  Rh14 Rh 0.00000 0.50000 0.59839 1.00000
  Rh15 Rh 0.00000 0.50000 0.79608 1.00000

获取直接链接