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Sc5Al11Rh6

Alexandria ALEX

Alex-ID: agm008604635 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Sc5Al11Rh6
Alex-ID
agm008604635
元素数
3
位点数
22
空间群
Cmmm (#65)
晶系
orthorhombic
体积
376.73
ų
晶胞参数 a
9.6622
Å
晶胞参数 b
9.6622
Å
晶胞参数 c
4.0353
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.13
°

组成

元素组成（原子分数）
组成信息
化学式
Sc5Al11Rh6
Sc
5.00 · 22.7%
Al
11.00 · 50.0%
Rh
6.00 · 27.3%

能量与稳定性

凸包上方能量
0.0902
eV/atom
形成能
-0.7771
eV/atom
校正后总能量
-134.0627
eV
原始总能量
-134.0627
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0138
eV
费米能级态密度
12.4095
总磁矩
0.0000
μB

其他信息

原型 ID

A5B6C11_2_spg65

分解产物

ScAl3Rh4 ScAlRh Sc2(Al3Rh)3

计算时间

2024-05-10 22:28:27.656265

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: agm008604635).

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 agm008604635
data_agm008604635
_cell_length_a     9.66219
_cell_length_b     9.66219
_cell_length_c     4.03530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.13093
_cell_volume       376.72617
_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 0.31397 0.04383 0.50000 1.00000
  Sc2 Sc 0.04383 0.31397 0.50000 1.00000
  Sc3 Sc 0.95617 0.68603 0.50000 1.00000
  Sc4 Sc 0.68603 0.95617 0.50000 1.00000
  Sc5 Sc 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.72185 0.27815 0.50000 1.00000
  Al2 Al 0.27815 0.72185 0.50000 1.00000
  Al3 Al 0.71199 0.71199 0.00000 1.00000
  Al4 Al 0.45048 0.85277 0.00000 1.00000
  Al5 Al 0.85004 0.14996 0.00000 1.00000
  Al6 Al 0.14996 0.85004 0.00000 1.00000
  Al7 Al 0.54952 0.14723 0.00000 1.00000
  Al8 Al 0.28801 0.28801 0.00000 1.00000
  Al9 Al 0.14723 0.54952 0.00000 1.00000
  Al10 Al 0.00000 0.00000 0.50000 1.00000
  Al11 Al 0.85277 0.45048 0.00000 1.00000
  Rh1 Rh 0.89273 0.89273 0.00000 1.00000
  Rh2 Rh 0.72493 0.53071 0.50000 1.00000
  Rh3 Rh 0.27507 0.46929 0.50000 1.00000
  Rh4 Rh 0.10727 0.10727 0.00000 1.00000
  Rh5 Rh 0.53071 0.72493 0.50000 1.00000
  Rh6 Rh 0.46929 0.27507 0.50000 1.00000
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