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RbC

Alexandria ALEX

Alex-ID: agm004449026 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
RbC
Alex-ID
agm004449026
元素数
2
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
274.79
ų
晶胞参数 a
19.2100
Å
晶胞参数 b
2.8541
Å
晶胞参数 c
5.0118
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
RbC
Rb
6.00 · 50.0%
C
6.00 · 50.0%

能量与稳定性

凸包上方能量
1.4163
eV/atom
形成能
1.3915
eV/atom
校正后总能量
-44.4506
eV
原始总能量
-44.4506
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
4.2985
总磁矩
2.4952
μB

其他信息

原型 ID

AB_2315_spg65

分解产物

RbC8 Rb

计算时间

2022-05-29 16:37:30.699264

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: agm004449026).

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 agm004449026
data_agm004449026
_cell_length_a     19.21000
_cell_length_b     2.85414
_cell_length_c     5.01179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.78657
_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
  Rb1 Rb 0.84319 0.00000 0.50000 1.00000
  Rb2 Rb 0.15681 0.00000 0.50000 1.00000
  Rb3 Rb 0.34319 0.50000 0.50000 1.00000
  Rb4 Rb 0.65681 0.50000 0.50000 1.00000
  Rb5 Rb 0.50000 0.00000 0.00000 1.00000
  Rb6 Rb 0.00000 0.50000 0.00000 1.00000
  C1 C 0.74362 0.00000 0.00000 1.00000
  C2 C 0.25638 0.00000 0.00000 1.00000
  C3 C 0.24362 0.50000 0.00000 1.00000
  C4 C 0.75638 0.50000 0.00000 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.50000 0.50000 0.50000 1.00000
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