导航

HEAS Data Platform · 材料科学计算数据库

Rb2MnO2

Alexandria ALEX

Alex-ID: agm003397337 · 空间群: P2_1/c (#14)

基础信息

化学式
Rb2MnO2
Alex-ID
agm003397337
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
488.52
ų
晶胞参数 a
9.0678
Å
晶胞参数 b
8.2347
Å
晶胞参数 c
7.0664
Å
α 角
90.00
°
β 角
112.20
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2MnO2
Rb
8.00 · 40.0%
Mn
4.00 · 20.0%
O
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.3591
eV/atom
形成能
-1.2031
eV/atom
校正后总能量
-108.1464
eV
原始总能量
-95.8047
eV

电子结构

间接带隙
0.5860
eV
直接带隙
0.6113
eV
费米能级态密度
-0.4073
总磁矩
7.9999
μB

其他信息

原型 ID

AB2C2_1986_spg14

分解产物

Rb2Mn2O3 Rb3MnO3 Rb

计算时间

2022-02-19 23:26:00.066663

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: agm003397337).

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 agm003397337
data_agm003397337
_cell_length_a     9.06779
_cell_length_b     8.23472
_cell_length_c     7.06644
_cell_angle_alpha  90.00000
_cell_angle_beta   112.20479
_cell_angle_gamma  90.00000
_cell_volume       488.52486
_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 0.54832 0.21696 0.07357 1.00000
  Rb2 Rb 0.04832 0.28304 0.07357 1.00000
  Rb3 Rb 0.95168 0.71696 0.92643 1.00000
  Rb4 Rb 0.45168 0.78304 0.92643 1.00000
  Rb5 Rb 0.78641 0.57858 0.32646 1.00000
  Rb6 Rb 0.28641 0.92142 0.32646 1.00000
  Rb7 Rb 0.71359 0.07858 0.67354 1.00000
  Rb8 Rb 0.21359 0.42142 0.67354 1.00000
  Mn1 Mn 0.40044 0.51968 0.32228 1.00000
  Mn2 Mn 0.59956 0.48032 0.67772 1.00000
  Mn3 Mn 0.90044 0.98032 0.32228 1.00000
  Mn4 Mn 0.09956 0.01968 0.67772 1.00000
  O1 O 0.76038 0.94773 0.07153 1.00000
  O2 O 0.26038 0.55227 0.07153 1.00000
  O3 O 0.73962 0.44773 0.92847 1.00000
  O4 O 0.23962 0.05227 0.92847 1.00000
  O5 O 0.56221 0.36386 0.43567 1.00000
  O6 O 0.06221 0.13614 0.43567 1.00000
  O7 O 0.93779 0.86386 0.56433 1.00000
  O8 O 0.43779 0.63614 0.56433 1.00000
获取直接链接