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Rb2InGaF6

Alexandria ALEX

Alex-ID: agm004956992 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Rb2InGaF6
Alex-ID
agm004956992
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
187.18
ų
晶胞参数 a
6.5063
Å
晶胞参数 b
6.5010
Å
晶胞参数 c
6.3543
Å
α 角
59.04
°
β 角
59.12
°
γ 角
59.86
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2InGaF6
Rb
2.00 · 20.0%
In
1.00 · 10.0%
Ga
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0213
eV/atom
形成能
-2.8269
eV/atom
校正后总能量
-44.5267
eV
原始总能量
-44.5267
eV

电子结构

间接带隙
3.6074
eV
直接带隙
3.9761
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_468_spg2

分解产物

RbIn5F12 RbIn2Ga3F12 Rb2GaF5 In

计算时间

2022-07-22 23:17:59.002228

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: agm004956992).

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 agm004956992
data_agm004956992
_cell_length_a     6.50628
_cell_length_b     6.50096
_cell_length_c     6.35427
_cell_angle_alpha  59.04089
_cell_angle_beta   59.12289
_cell_angle_gamma  59.86479
_cell_volume       187.17997
_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 0.56273 0.56303 0.31273 1.00000
  Rb2 Rb 0.06961 0.06921 0.79031 1.00000
  In1 In 0.81620 0.81615 0.55146 1.00000
  Ga1 Ga 0.31617 0.31618 0.05146 1.00000
  F1 F 0.51566 0.16611 0.27087 1.00000
  F2 F 0.16267 0.04966 0.27399 1.00000
  F3 F 0.04867 0.52087 0.26626 1.00000
  F4 F 0.46973 0.58262 0.82919 1.00000
  F5 F 0.58362 0.11155 0.83665 1.00000
  F6 F 0.11655 0.46621 0.83229 1.00000
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