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RbYC

Alexandria ALEX

Alex-ID: agm003051646 · 空间群: C2/m (#12)

基础信息

化学式
RbYC
Alex-ID
agm003051646
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
228.31
ų
晶胞参数 a
7.9044
Å
晶胞参数 b
3.9586
Å
晶胞参数 c
9.0064
Å
α 角
102.67
°
β 角
122.93
°
γ 角
90.00
°

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
0.6701
eV/atom
形成能
0.4575
eV/atom
校正后总能量
-30.5638
eV
原始总能量
-30.5638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
4.5627
总磁矩
1.9780
μB

其他信息

原型 ID

ABC_1628_spg8

分解产物

Y2C Y4C5 Rb

计算时间

2015-06-15 06:36:29

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: agm003051646).

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 agm003051646
data_agm003051646
_cell_length_a     7.90443
_cell_length_b     3.95860
_cell_length_c     9.00645
_cell_angle_alpha  102.66850
_cell_angle_beta   122.93347
_cell_angle_gamma  90.00313
_cell_volume       228.30911
_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 0.30345 0.81745 0.02529 1.00000
  Y2 Y 0.18606 0.12649 0.64282 1.00000
  C1 C 0.83625 0.00672 0.40352 1.00000
  C2 C 0.65328 0.93731 0.26463 1.00000
  Rb1 Rb 0.83771 0.36378 0.11743 1.00000
  Rb2 Rb 0.65181 0.58024 0.55071 1.00000
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