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Rb3Y2MnO6

Alexandria ALEX

Alex-ID: agm004623906 · 空间群: C2/m (#12)

基础信息

化学式
Rb3Y2MnO6
Alex-ID
agm004623906
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
200.01
ų
晶胞参数 a
5.8772
Å
晶胞参数 b
5.8772
Å
晶胞参数 c
6.8884
Å
α 角
99.68
°
β 角
99.68
°
γ 角
117.34
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3Y2MnO6
Rb
3.00 · 25.0%
Y
2.00 · 16.7%
Mn
1.00 · 8.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0826
eV/atom
形成能
-2.5756
eV/atom
校正后总能量
-85.6544
eV
原始总能量
-79.7598
eV

电子结构

间接带隙
1.5618
eV
直接带隙
1.6307
eV
费米能级态密度
0.0000
总磁矩
3.9997
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

RbMnO2 RbYO2

计算时间

2022-06-28 11:52:57.204604

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: agm004623906).

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 agm004623906
data_agm004623906
_cell_length_a     5.87719
_cell_length_b     5.87719
_cell_length_c     6.88839
_cell_angle_alpha  99.67899
_cell_angle_beta   99.67899
_cell_angle_gamma  117.33564
_cell_volume       200.01195
_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 0.16598 0.83402 0.50000 1.00000
  Rb2 Rb 0.83402 0.16598 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33632 0.66368 0.00000 1.00000
  Y2 Y 0.66368 0.33632 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.94112 0.64192 0.84020 1.00000
  O2 O 0.71167 0.71167 0.19866 1.00000
  O3 O 0.05888 0.35808 0.15980 1.00000
  O4 O 0.64192 0.94112 0.84020 1.00000
  O5 O 0.28833 0.28833 0.80134 1.00000
  O6 O 0.35808 0.05888 0.15980 1.00000
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