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RbCrGa2

Alexandria ALEX

Alex-ID: agm002058013 · 空间群: Cm (#8)

基础信息

化学式
RbCrGa2
Alex-ID
agm002058013
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
208.92
ų
晶胞参数 a
4.2786
Å
晶胞参数 b
6.7082
Å
晶胞参数 c
8.0067
Å
α 角
105.52
°
β 角
90.03
°
γ 角
108.61
°

组成

元素组成(原子分数)
组成信息
化学式
RbCrGa2
Cr
2.00 · 25.0%
Ga
4.00 · 50.0%
Rb
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2346
eV/atom
形成能
0.1218
eV/atom
校正后总能量
-32.3247
eV
原始总能量
-32.3247
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0461
eV
费米能级态密度
4.1930
总磁矩
0.2671
μB

其他信息

原型 ID

ABC2_3601_spg8

分解产物

Cr3Ga Rb2Ga3 RbGa3

计算时间

2021-11-03 13:14:37

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: agm002058013).

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 agm002058013
data_agm002058013
_cell_length_a     4.27864
_cell_length_b     6.70817
_cell_length_c     8.00672
_cell_angle_alpha  105.52455
_cell_angle_beta   90.02548
_cell_angle_gamma  108.60553
_cell_volume       208.92189
_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
  Cr1 Cr 0.53914 0.42572 0.14064 1.00000
  Cr2 Cr 0.12782 0.60282 0.12287 1.00000
  Ga1 Ga 0.74416 0.83530 0.33470 1.00000
  Ga2 Ga 0.34125 0.02980 0.20480 1.00000
  Ga3 Ga 0.91561 0.17861 0.08425 1.00000
  Ga4 Ga 0.69257 0.73243 0.96315 1.00000
  Rb1 Rb 0.05625 0.46208 0.54486 1.00000
  Rb2 Rb 0.34952 0.04684 0.72160 1.00000
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