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RbMoO4

Alexandria ALEX

Alex-ID: agm003740468 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
RbMoO4
Alex-ID
agm003740468
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
231.83
ų
晶胞参数 a
5.4512
Å
晶胞参数 b
6.8145
Å
晶胞参数 c
7.8005
Å
α 角
115.90
°
β 角
114.28
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbMoO4
Rb
2.00 · 16.7%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2428
eV/atom
形成能
-1.8278
eV/atom
校正后总能量
-85.1964
eV
原始总能量
-72.5161
eV

电子结构

间接带隙
0.4961
eV
直接带隙
0.5711
eV
费米能级态密度
-0.2662
总磁矩
2.0414
μB

其他信息

原型 ID

ABC4_1550_spg12

分解产物

Rb2Mo3O10 Rb2MoO4 RbO4

计算时间

2022-04-18 21:39:57.938997

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: agm003740468).

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 agm003740468
data_agm003740468
_cell_length_a     5.45116
_cell_length_b     6.81446
_cell_length_c     7.80052
_cell_angle_alpha  115.89955
_cell_angle_beta   114.28287
_cell_angle_gamma  90.00000
_cell_volume       231.82748
_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 0.05222 0.86367 0.72734 1.00000
  Rb2 Rb 0.94778 0.13633 0.27266 1.00000
  Mo1 Mo 0.31752 0.58575 0.17151 1.00000
  Mo2 Mo 0.68248 0.41425 0.82849 1.00000
  O1 O 0.34979 0.71547 0.43095 1.00000
  O2 O 0.45474 0.21103 0.82869 1.00000
  O3 O 1.00000 0.32204 0.00000 1.00000
  O4 O 0.54526 0.38235 0.17131 1.00000
  O5 O 0.65021 0.28453 0.56905 1.00000
  O6 O 0.54526 0.78897 0.17131 1.00000
  O7 O 0.00000 0.67796 1.00000 1.00000
  O8 O 0.45474 0.61765 0.82869 1.00000
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