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Y2Al2Ru2C

Alexandria ALEX

Alex-ID: agm017276543 · 空间群: C2/m (#12)

基础信息

化学式
Y2Al2Ru2C
Alex-ID
agm017276543
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
128.31
ų
晶胞参数 a
6.0147
Å
晶胞参数 b
6.0147
Å
晶胞参数 c
7.1200
Å
α 角
53.21
°
β 角
126.79
°
γ 角
139.69
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Al2Ru2C
Y
2.00 · 28.6%
Al
2.00 · 28.6%
Ru
2.00 · 28.6%
C
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-0.5306
eV/atom
校正后总能量
-51.9073
eV
原始总能量
-51.9073
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0132
eV
费米能级态密度
3.2067
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_13_spg12

分解产物

YAlRu Y4C5 AlRu

计算时间

2025-04-17 15:53:55

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: agm017276543).

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 agm017276543
data_agm017276543
_cell_length_a     6.01469
_cell_length_b     6.01469
_cell_length_c     7.12002
_cell_angle_alpha  53.20962
_cell_angle_beta   126.79038
_cell_angle_gamma  139.69315
_cell_volume       128.31227
_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
  Y1 Y 0.44111 0.55889 0.71188 1.00000
  Y2 Y 0.55889 0.44111 0.28812 1.00000
  Al1 Al 0.84424 0.15576 0.29392 1.00000
  Al2 Al 0.15576 0.84424 0.70608 1.00000
  Ru1 Ru 0.80161 0.19839 0.90284 1.00000
  Ru2 Ru 0.19839 0.80161 0.09716 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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