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RbCNO

Alexandria ALEX

Alex-ID: agm005491186 · 空间群: Ima2 (#46)

基础信息

化学式
RbCNO
Alex-ID
agm005491186
元素数
4
位点数
8
空间群
Ima2 (#46)
晶系
orthorhombic
体积
154.82
ų
晶胞参数 a
5.9034
Å
晶胞参数 b
5.9034
Å
晶胞参数 c
5.9034
Å
α 角
115.10
°
β 角
114.31
°
γ 角
99.44
°

组成

元素组成(原子分数)
组成信息
化学式
RbCNO
Rb
2.00 · 25.0%
C
2.00 · 25.0%
N
2.00 · 25.0%
O
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0143
eV/atom
形成能
-1.2442
eV/atom
校正后总能量
-56.1580
eV
原始总能量
-54.7534
eV

电子结构

间接带隙
4.5398
eV
直接带隙
4.6007
eV
费米能级态密度
0.0000
总磁矩
-0.0084
μB

其他信息

原型 ID

ABCD_36_spg46

分解产物

RbCNO

计算时间

2023-03-18 16:47:57.274280

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: agm005491186).

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 agm005491186
data_agm005491186
_cell_length_a     5.90337
_cell_length_b     5.90337
_cell_length_c     5.90337
_cell_angle_alpha  115.10399
_cell_angle_beta   114.31195
_cell_angle_gamma  99.44106
_cell_volume       154.81745
_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 0.24587 0.00000 0.24587 1.00000
  Rb2 Rb 0.74587 0.50000 0.24587 1.00000
  C1 C 0.00247 0.24729 0.74976 1.00000
  C2 C 0.50247 0.75271 0.75518 1.00000
  N1 N 0.13617 0.11486 0.75103 1.00000
  N2 N 0.63617 0.88514 0.02131 1.00000
  O1 O 0.86549 0.38393 0.74943 1.00000
  O2 O 0.36549 0.61607 0.48156 1.00000
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