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Sc6CuPt2Rh3

Alexandria ALEX

Alex-ID: agm044896799 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Sc6CuPt2Rh3
Alex-ID
agm044896799
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
208.33
ų
晶胞参数 a
7.3119
Å
晶胞参数 b
3.2784
Å
晶胞参数 c
9.2139
Å
α 角
90.00
°
β 角
109.40
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc6CuPt2Rh3
Sc
6.00 · 50.0%
Cu
1.00 · 8.3%
Pt
2.00 · 16.7%
Rh
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0129
eV/atom
形成能
-0.9672
eV/atom
校正后总能量
-87.9863
eV
原始总能量
-87.9863
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0269
eV
费米能级态密度
5.2645
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_182_spg12

分解产物

Sc6CuPt2Rh3

计算时间

2024-11-29 15:03:10.403521

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: agm044896799).

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 agm044896799
data_agm044896799
_cell_length_a     7.31191
_cell_length_b     3.27841
_cell_length_c     9.21388
_cell_angle_alpha  90.00000
_cell_angle_beta   109.39617
_cell_angle_gamma  90.00000
_cell_volume       208.33485
_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 0.16640 0.50000 0.91980 1.00000
  Sc2 Sc 0.83059 0.50000 0.58507 1.00000
  Sc3 Sc 0.83360 0.50000 0.08020 1.00000
  Sc4 Sc 0.49432 0.50000 0.24940 1.00000
  Sc5 Sc 0.50568 0.50000 0.75060 1.00000
  Sc6 Sc 0.16941 0.50000 0.41493 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.17039 0.00000 0.66808 1.00000
  Pt2 Pt 0.82961 0.00000 0.33192 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.16421 0.00000 0.16737 1.00000
  Rh3 Rh 0.83579 0.00000 0.83263 1.00000
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