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KRb2(CO3)2

Alexandria ALEX

Alex-ID: agm011590701 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
KRb2(CO3)2
Alex-ID
agm011590701
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
212.92
ų
晶胞参数 a
5.9858
Å
晶胞参数 b
5.9858
Å
晶胞参数 c
6.9138
Å
α 角
81.58
°
β 角
81.58
°
γ 角
60.71
°

组成

元素组成（原子分数）
组成信息
化学式
KRb2(CO3)2
K
1.00 · 9.1%
Rb
2.00 · 18.2%
C
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.0128
eV/atom
校正后总能量
-73.3748
eV
原始总能量
-69.1611
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0155
eV
费米能级态密度
6.5620
总磁矩
1.0025
μB

其他信息

原型 ID

AB2C2D6_6_spg147

分解产物

KRb2(CO3)2

计算时间

2024-10-26 12:11:10.173508

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: agm011590701).

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 agm011590701
data_agm011590701
_cell_length_a     5.98581
_cell_length_b     5.98581
_cell_length_c     6.91377
_cell_angle_alpha  81.58096
_cell_angle_beta   81.58096
_cell_angle_gamma  60.71097
_cell_volume       212.91930
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.16147 0.16147 0.79853 1.00000
  Rb2 Rb 0.83853 0.83853 0.20147 1.00000
  C1 C 0.16416 0.16416 0.27542 1.00000
  C2 C 0.83584 0.83584 0.72458 1.00000
  O1 O 0.26737 0.26737 0.35742 1.00000
  O2 O 0.07261 0.70306 0.76748 1.00000
  O3 O 0.29694 0.92739 0.23252 1.00000
  O4 O 0.92739 0.29694 0.23252 1.00000
  O5 O 0.70306 0.07261 0.76748 1.00000
  O6 O 0.73263 0.73263 0.64258 1.00000
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