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Rb2MnSbO4

Alexandria ALEX

Alex-ID: agm004785752 · 空间群: C2 (#5)

基础信息

化学式
Rb2MnSbO4
Alex-ID
agm004785752
元素数
4
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
155.62
ų
晶胞参数 a
6.0895
Å
晶胞参数 b
6.4313
Å
晶胞参数 c
6.1610
Å
α 角
125.51
°
β 角
123.78
°
γ 角
83.18
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2MnSbO4
Rb
2.00 · 25.0%
Mn
1.00 · 12.5%
Sb
1.00 · 12.5%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0936
eV/atom
形成能
-1.8162
eV/atom
校正后总能量
-49.5897
eV
原始总能量
-45.0997
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4776
eV
费米能级态密度
1.9648
总磁矩
4.0785
μB

其他信息

原型 ID

ABC2D4_621_spg1

分解产物

Rb3SbO4 Rb4Sb2O5 RbSbO3 Mn3O4

计算时间

2023-01-28 03:09:25.744377

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: agm004785752).

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 agm004785752
data_agm004785752
_cell_length_a     6.08947
_cell_length_b     6.43131
_cell_length_c     6.16100
_cell_angle_alpha  125.51263
_cell_angle_beta   123.78127
_cell_angle_gamma  83.18284
_cell_volume       155.62430
_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 0.51298 0.01307 0.02606 1.00000
  Rb2 Rb 0.26403 0.26387 0.52792 1.00000
  Mn1 Mn 0.98809 0.48814 0.97625 1.00000
  Sb1 Sb 0.75702 0.75696 0.51390 1.00000
  O1 O 0.69638 0.56362 0.65997 1.00000
  O2 O 0.83745 0.48127 0.20536 1.00000
  O3 O 0.36808 0.72389 0.20566 1.00000
  O4 O 0.96303 0.09622 0.65898 1.00000
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