Sc2Be2GaRh5

Alexandria ALEX

Alex-ID: agm005140902 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Sc2Be2GaRh5

Alex-ID

agm005140902

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

278.07

Å³

晶胞参数 a

3.1023

晶胞参数 b

9.4676

晶胞参数 c

9.4676

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

Sc2Be2GaRh5

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8595

eV/atom

校正后总能量

-136.9945

原始总能量

-136.9945

电子结构

间接带隙

0.0000

直接带隙

0.0306

费米能级态密度

7.8708

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Sc2Be2GaRh5

计算时间

2022-07-14 15:35:46.647464

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: agm005140902).

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 agm005140902
data_agm005140902
_cell_length_a     3.10226
_cell_length_b     9.46756
_cell_length_c     9.46756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.06990
_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 0.67543 0.17543 1.00000
  Sc2 Sc 0.00000 0.32457 0.82457 1.00000
  Sc3 Sc 0.00000 0.17543 0.32457 1.00000
  Sc4 Sc 0.00000 0.82457 0.67543 1.00000
  Be1 Be 0.00000 0.12452 0.62452 1.00000
  Be2 Be 0.00000 0.87548 0.37548 1.00000
  Be3 Be 0.00000 0.62452 0.87548 1.00000
  Be4 Be 0.00000 0.37548 0.12452 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.20943 0.06895 1.00000
  Rh2 Rh 0.50000 0.79057 0.93105 1.00000
  Rh3 Rh 0.50000 0.06895 0.79057 1.00000
  Rh4 Rh 0.50000 0.70943 0.43105 1.00000
  Rh5 Rh 0.50000 0.93105 0.20943 1.00000
  Rh6 Rh 0.50000 0.29057 0.56895 1.00000
  Rh7 Rh 0.50000 0.56895 0.70943 1.00000
  Rh8 Rh 0.50000 0.43105 0.29057 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000

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