RbLiMgO2

Alexandria ALEX

Alex-ID: agm002283802 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbLiMgO2

Alex-ID

agm002283802

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

149.32

Å³

晶胞参数 a

3.4915

晶胞参数 b

5.7632

晶胞参数 c

7.9264

α 角

99.97

β 角

90.75

γ 角

107.67

组成

元素组成（原子分数）

组成信息

化学式

RbLiMgO2

2.00 · 20.0%

4.00 · 40.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1899

eV/atom

校正后总能量

-50.6833

原始总能量

-47.8742

电子结构

间接带隙

2.8067

直接带隙

2.8570

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2_40_spg12

分解产物

RbLiMgO2

计算时间

2018-10-11 00:19:35

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: agm002283802).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm002283802
data_agm002283802
_cell_length_a     3.49154
_cell_length_b     5.76321
_cell_length_c     7.92643
_cell_angle_alpha  99.96669
_cell_angle_beta   90.74730
_cell_angle_gamma  107.66960
_cell_volume       149.31521
_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
  Mg1 Mg 0.94420 0.89814 0.83240 1.00000
  Mg2 Mg 0.05580 0.10186 0.16760 1.00000
  O1 O 0.62142 0.22625 0.27524 1.00000
  O2 O 0.37858 0.77375 0.72476 1.00000
  O3 O 0.87413 0.74482 0.05157 1.00000
  O4 O 0.12587 0.25518 0.94843 1.00000
  Rb1 Rb 0.64948 0.31645 0.64549 1.00000
  Rb2 Rb 0.35052 0.68355 0.35451 1.00000
  Li1 Li 0.31151 0.62540 0.95619 1.00000
  Li2 Li 0.68849 0.37460 0.04381 1.00000

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