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Sc2GaRu5C2

Alexandria ALEX

Alex-ID: agm036468892 · 空间群: P4/mbm (#127)

基础信息

化学式
Sc2GaRu5C2
Alex-ID
agm036468892
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
261.42
ų
晶胞参数 a
9.3881
Å
晶胞参数 b
9.3881
Å
晶胞参数 c
2.9661
Å
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
Sc2GaRu5C2
Sc
4.00 · 20.0%
Ga
2.00 · 10.0%
Ru
10.00 · 50.0%
C
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0149
eV/atom
形成能
-0.3235
eV/atom
校正后总能量
-167.5080
eV
原始总能量
-167.5080
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
10.5405
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

ScGa2Ru3 ScRu3C Sc3RuC4 C

计算时间

2025-01-02 06:03:03

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: agm036468892).

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 agm036468892
data_agm036468892
_cell_length_a     9.38810
_cell_length_b     9.38810
_cell_length_c     2.96606
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.41784
_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 0.67732 0.17732 0.00000 1.00000
  Sc2 Sc 0.32268 0.82268 0.00000 1.00000
  Sc3 Sc 0.82268 0.67732 0.00000 1.00000
  Sc4 Sc 0.17732 0.32268 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.57069 0.72036 0.50000 1.00000
  Ru2 Ru 0.42931 0.27964 0.50000 1.00000
  Ru3 Ru 0.27964 0.57069 0.50000 1.00000
  Ru4 Ru 0.92931 0.22036 0.50000 1.00000
  Ru5 Ru 0.72036 0.42931 0.50000 1.00000
  Ru6 Ru 0.07069 0.77964 0.50000 1.00000
  Ru7 Ru 0.22036 0.07069 0.50000 1.00000
  Ru8 Ru 0.77964 0.92931 0.50000 1.00000
  Ru9 Ru 0.50000 0.00000 0.50000 1.00000
  Ru10 Ru 0.00000 0.50000 0.50000 1.00000
  C1 C 0.12489 0.62489 0.00000 1.00000
  C2 C 0.87511 0.37511 0.00000 1.00000
  C3 C 0.37511 0.12489 0.00000 1.00000
  C4 C 0.62489 0.87511 0.00000 1.00000
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