Rb2LiGeP2

Alexandria ALEX

Alex-ID: agm004754755 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Rb2LiGeP2

Alex-ID

agm004754755

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

318.46

Å³

晶胞参数 a

6.4071

晶胞参数 b

6.4078

晶胞参数 c

8.9831

α 角

110.90

β 角

110.89

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb2LiGeP2

4.00 · 33.3%

2.00 · 16.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0751

eV/atom

形成能

-0.3471

eV/atom

校正后总能量

-42.7370

原始总能量

-42.7370

电子结构

间接带隙

0.0000

直接带隙

0.1749

费米能级态密度

4.0874

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2_34_spg72

分解产物

Rb5GeP3 Rb2GeP2 Li3P RbGe

计算时间

2022-07-13 15:52:20.988076

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: agm004754755).

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 agm004754755
data_agm004754755
_cell_length_a     6.40707
_cell_length_b     6.40781
_cell_length_c     8.98310
_cell_angle_alpha  110.89518
_cell_angle_beta   110.89264
_cell_angle_gamma  90.00000
_cell_volume       318.45879
_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 0.40347 0.17138 0.34276 1.00000
  Rb2 Rb 0.59653 0.82862 0.65724 1.00000
  Rb3 Rb 0.06070 0.32862 0.65724 1.00000
  Rb4 Rb 0.93930 0.67138 0.34276 1.00000
  Li1 Li 0.00000 0.75000 0.00000 1.00000
  Li2 Li 0.00000 0.25000 0.00000 1.00000
  Ge1 Ge 0.50000 0.75000 0.00000 1.00000
  Ge2 Ge 0.50000 0.25000 0.00000 1.00000
  P1 P 0.81370 0.08334 0.16668 1.00000
  P2 P 0.35298 0.58334 0.16668 1.00000
  P3 P 0.64702 0.41666 0.83332 1.00000
  P4 P 0.18630 0.91666 0.83332 1.00000

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