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Rb12Au5F2

Alexandria ALEX

Alex-ID: agm003368898 · 空间群: C2/m (#12)

基础信息

化学式
Rb12Au5F2
Alex-ID
agm003368898
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
883.73
ų
晶胞参数 a
8.9781
Å
晶胞参数 b
10.5868
Å
晶胞参数 c
10.6946
Å
α 角
104.70
°
β 角
90.00
°
γ 角
115.09
°

组成

元素组成(原子分数)
组成信息
化学式
Rb12Au5F2
Rb
12.00 · 63.2%
Au
5.00 · 26.3%
F
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.0686
eV/atom
形成能
-0.7114
eV/atom
校正后总能量
-44.3551
eV
原始总能量
-44.3551
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
12.8422
总磁矩
0.0008
μB

其他信息

原型 ID

A2B5C12_37_spg12

分解产物

Rb5Au3 Rb RbF

计算时间

2022-02-06 20:30:34.143418

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: agm003368898).

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 agm003368898
data_agm003368898
_cell_length_a     8.97813
_cell_length_b     10.58684
_cell_length_c     10.69461
_cell_angle_alpha  104.70126
_cell_angle_beta   90.00000
_cell_angle_gamma  115.08884
_cell_volume       883.73225
_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 0.99630 0.99260 0.17930 1.00000
  Rb2 Rb 0.09285 0.67619 0.91494 1.00000
  Rb3 Rb 0.58335 0.67619 0.91494 1.00000
  Rb4 Rb 0.10139 0.70315 0.42881 1.00000
  Rb5 Rb 0.60176 0.70315 0.42881 1.00000
  Rb6 Rb 0.49782 0.99565 0.80648 1.00000
  Rb7 Rb 0.50218 0.00435 0.19352 1.00000
  Rb8 Rb 0.89861 0.29685 0.57119 1.00000
  Rb9 Rb 0.39824 0.29685 0.57119 1.00000
  Rb10 Rb 0.90715 0.32381 0.08506 1.00000
  Rb11 Rb 0.41665 0.32381 0.08506 1.00000
  Rb12 Rb 0.00370 0.00740 0.82070 1.00000
  Au1 Au 0.30384 0.60767 0.65341 1.00000
  Au2 Au 0.31360 0.62720 0.15354 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.68640 0.37280 0.84646 1.00000
  Au5 Au 0.69616 0.39233 0.34659 1.00000
  F1 F 0.74896 0.00000 0.00000 1.00000
  F2 F 0.25104 0.00000 0.00000 1.00000
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