导航

HEAS Data Platform · 材料科学计算数据库

Rb8GaF4

Alexandria ALEX

Alex-ID: agm097615079 · 空间群: P1 (#1)

基础信息

化学式
Rb8GaF4
Alex-ID
agm097615079
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
588.29
ų
晶胞参数 a
4.1305
Å
晶胞参数 b
14.5431
Å
晶胞参数 c
12.8287
Å
α 角
126.06
°
β 角
77.01
°
γ 角
86.45
°

组成

元素组成(原子分数)
组成信息
化学式
Rb8GaF4
Rb
8.00 · 61.5%
Ga
1.00 · 7.7%
F
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1746
eV/atom
形成能
-1.6224
eV/atom
校正后总能量
-37.5439
eV
原始总能量
-37.5439
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.2026
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1045_spg1

分解产物

Rb2Ga3 Rb RbF

计算时间

2025-06-21 15:24:43

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: agm097615079).

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 agm097615079
data_agm097615079
_cell_length_a     4.13052
_cell_length_b     14.54315
_cell_length_c     12.82871
_cell_angle_alpha  126.05872
_cell_angle_beta   77.00746
_cell_angle_gamma  86.44944
_cell_volume       588.28950
_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 0.83311 0.93668 0.23983 1.00000
  Rb2 Rb 0.43883 0.27461 0.00340 1.00000
  Rb3 Rb 0.05372 0.26622 0.58977 1.00000
  Rb4 Rb 0.73095 0.74166 0.78815 1.00000
  Rb5 Rb 0.29572 0.18958 0.24533 1.00000
  Rb6 Rb 0.57918 0.56825 0.38616 1.00000
  Rb7 Rb 0.32902 0.56006 0.06295 1.00000
  Rb8 Rb 0.82458 0.91343 0.60824 1.00000
  Ga1 Ga 0.06007 0.01566 0.92615 1.00000
  F1 F 0.89408 0.20169 0.09983 1.00000
  F2 F 0.81960 0.45913 0.10918 1.00000
  F3 F 0.93969 0.69869 0.54385 1.00000
  F4 F 0.70144 0.17433 0.39716 1.00000
获取直接链接