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RbYC

Alexandria ALEX

Alex-ID: agm003051641 · 空间群: P-1 (#2)

基础信息

化学式
RbYC
Alex-ID
agm003051641
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
221.59
ų
晶胞参数 a
8.5700
Å
晶胞参数 b
6.6039
Å
晶胞参数 c
3.9894
Å
α 角
83.12
°
β 角
97.52
°
γ 角
86.60
°

组成

元素组成(原子分数)
组成信息
化学式
RbYC
Y
2.00 · 33.3%
C
2.00 · 33.3%
Rb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.3743
eV/atom
形成能
0.1618
eV/atom
校正后总能量
-32.3382
eV
原始总能量
-32.3382
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0655
eV
费米能级态密度
5.3977
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_1788_spg2

分解产物

Y2C Y4C5 Rb

计算时间

2015-06-15 05:46:00

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: agm003051641).

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 agm003051641
data_agm003051641
_cell_length_a     8.57004
_cell_length_b     6.60389
_cell_length_c     3.98945
_cell_angle_alpha  83.12500
_cell_angle_beta   97.52467
_cell_angle_gamma  86.60378
_cell_volume       221.58655
_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 0.42106 0.76403 0.63067 1.00000
  Y2 Y 0.57894 0.23597 0.36933 1.00000
  C1 C 0.52076 0.05997 0.86620 1.00000
  C2 C 0.47924 0.94003 0.13380 1.00000
  Rb1 Rb 0.85212 0.75803 0.13112 1.00000
  Rb2 Rb 0.14788 0.24197 0.86888 1.00000
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