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Rb5V2F12

Alexandria ALEX

Alex-ID: agm005670179 · 空间群: C2/m (#12)

基础信息

化学式
Rb5V2F12
Alex-ID
agm005670179
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
470.93
ų
晶胞参数 a
8.2086
Å
晶胞参数 b
8.2086
Å
晶胞参数 c
7.8487
Å
α 角
74.78
°
β 角
74.78
°
γ 角
70.07
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5V2F12
Rb
5.00 · 26.3%
V
2.00 · 10.5%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1456
eV/atom
形成能
-3.0213
eV/atom
校正后总能量
-97.5262
eV
原始总能量
-94.1622
eV

电子结构

间接带隙
0.1402
eV
直接带隙
0.1402
eV
费米能级态密度
5.6956
总磁矩
3.0000
μB

其他信息

原型 ID

A2B5C12_82_spg12

分解产物

Rb2VF6 Rb3VF6

计算时间

2023-06-28 16:51:57.719986

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: agm005670179).

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 agm005670179
data_agm005670179
_cell_length_a     8.20858
_cell_length_b     8.20858
_cell_length_c     7.84865
_cell_angle_alpha  74.77662
_cell_angle_beta   74.77662
_cell_angle_gamma  70.07488
_cell_volume       470.92927
_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 0.26160 0.26160 0.00712 1.00000
  Rb2 Rb 0.43368 0.43368 0.33843 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.56632 0.56632 0.66157 1.00000
  Rb5 Rb 0.73840 0.73840 0.99288 1.00000
  V1 V 0.17127 0.82873 0.00000 1.00000
  V2 V 0.82873 0.17127 0.00000 1.00000
  F1 F 0.08806 0.08806 0.88774 1.00000
  F2 F 0.59538 0.18669 0.12097 1.00000
  F3 F 0.18669 0.59538 0.12097 1.00000
  F4 F 0.77702 0.11133 0.80526 1.00000
  F5 F 0.11133 0.77702 0.80526 1.00000
  F6 F 0.36977 0.36977 0.67962 1.00000
  F7 F 0.63023 0.63023 0.32038 1.00000
  F8 F 0.22298 0.88867 0.19474 1.00000
  F9 F 0.88867 0.22298 0.19474 1.00000
  F10 F 0.40462 0.81331 0.87903 1.00000
  F11 F 0.81331 0.40462 0.87903 1.00000
  F12 F 0.91194 0.91194 0.11226 1.00000
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