导航

HEAS Data Platform · 材料科学计算数据库

Rb5Y2F12

Alexandria ALEX

Alex-ID: agm005669993 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb5Y2F12
Alex-ID
agm005669993
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
390.38
ų
晶胞参数 a
6.8696
Å
晶胞参数 b
8.0739
Å
晶胞参数 c
8.0739
Å
α 角
61.75
°
β 角
82.90
°
γ 角
82.90
°

组成

元素组成（原子分数）
组成信息
化学式
Rb5Y2F12
Rb
5.00 · 26.3%
Y
2.00 · 10.5%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0663
eV/atom
形成能
-3.4408
eV/atom
校正后总能量
-100.1856
eV
原始总能量
-100.1856
eV

电子结构

间接带隙
0.0192
eV
直接带隙
0.0683
eV
费米能级态密度
11.3468
总磁矩
1.2969
μB

其他信息

原型 ID

A2B5C12_124_spg12

分解产物

Rb2YF5 RbF3 Rb3YF6

计算时间

2023-06-23 06:50:11.948842

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: agm005669993).

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 agm005669993
data_agm005669993
_cell_length_a     6.86961
_cell_length_b     8.07387
_cell_length_c     8.07387
_cell_angle_alpha  61.75430
_cell_angle_beta   82.90213
_cell_angle_gamma  82.90213
_cell_volume       390.38006
_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 0.03248 0.24016 0.24016 1.00000
  Rb2 Rb 0.52324 0.36042 0.36042 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.47676 0.63958 0.63958 1.00000
  Rb5 Rb 0.96752 0.75984 0.75984 1.00000
  Y1 Y 1.00000 0.73617 0.26383 1.00000
  Y2 Y 0.00000 0.26383 0.73617 1.00000
  F1 F 0.88062 0.06114 0.06114 1.00000
  F2 F 0.21094 0.15723 0.56813 1.00000
  F3 F 0.21094 0.56813 0.15723 1.00000
  F4 F 0.77563 0.10848 0.69567 1.00000
  F5 F 0.77563 0.69567 0.10848 1.00000
  F6 F 0.84017 0.46431 0.46431 1.00000
  F7 F 0.15983 0.53569 0.53569 1.00000
  F8 F 0.22437 0.89152 0.30433 1.00000
  F9 F 0.22437 0.30433 0.89152 1.00000
  F10 F 0.78906 0.84277 0.43187 1.00000
  F11 F 0.78906 0.43187 0.84277 1.00000
  F12 F 0.11938 0.93886 0.93886 1.00000
获取直接链接