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RbYb3(CO3)4

Alexandria ALEX

Alex-ID: agm090136077 · 空间群: R32 (#155)

基础信息

化学式
RbYb3(CO3)4
Alex-ID
agm090136077
元素数
4
位点数
20
空间群
R32 (#155)
晶系
trigonal
体积
284.90
ų
晶胞参数 a
6.7030
Å
晶胞参数 b
6.7030
Å
晶胞参数 c
6.7030
Å
α 角
100.20
°
β 角
100.20
°
γ 角
100.20
°

组成

元素组成(原子分数)
组成信息
化学式
RbYb3(CO3)4
Rb
1.00 · 5.0%
Yb
3.00 · 15.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0201
eV/atom
形成能
-2.5605
eV/atom
校正后总能量
-153.1495
eV
原始总能量
-144.7221
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
50.3634
总磁矩
1.1867
μB

其他信息

原型 ID

AB3C4D12_0_spg155

分解产物

Rb3(CO3)2 YbCO3 RbO12 CO2

计算时间

2025-03-14 11:13:06

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: agm090136077).

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 agm090136077
data_agm090136077
_cell_length_a     6.70304
_cell_length_b     6.70304
_cell_length_c     6.70304
_cell_angle_alpha  100.19898
_cell_angle_beta   100.19898
_cell_angle_gamma  100.19898
_cell_volume       284.89738
_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 0.00000 0.00000 0.00000 1.00000
  Yb1 Yb 0.53597 0.00000 0.46403 1.00000
  Yb2 Yb 0.00000 0.46403 0.53597 1.00000
  Yb3 Yb 0.46403 0.53597 0.00000 1.00000
  C1 C 0.96830 0.50000 0.03170 1.00000
  C2 C 0.50000 0.03170 0.96830 1.00000
  C3 C 0.03170 0.96830 0.50000 1.00000
  C4 C 0.50000 0.50000 0.50000 1.00000
  O1 O 0.42287 0.19291 0.00939 1.00000
  O2 O 0.19291 0.00939 0.42287 1.00000
  O3 O 0.00939 0.42287 0.19291 1.00000
  O4 O 0.57713 0.99061 0.80709 1.00000
  O5 O 0.80709 0.57713 0.99061 1.00000
  O6 O 0.99061 0.80709 0.57713 1.00000
  O7 O 0.09676 0.50000 0.90324 1.00000
  O8 O 0.50000 0.90324 0.09676 1.00000
  O9 O 0.90324 0.09676 0.50000 1.00000
  O10 O 0.37343 0.50000 0.62657 1.00000
  O11 O 0.50000 0.62657 0.37343 1.00000
  O12 O 0.62657 0.37343 0.50000 1.00000
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