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Rb2WF7

Alexandria ALEX

Alex-ID: agm005845895 · 空间群: C2/c (#15)

基础信息

化学式
Rb2WF7
Alex-ID
agm005845895
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
377.19
ų
晶胞参数 a
6.8896
Å
晶胞参数 b
7.8324
Å
晶胞参数 c
8.5176
Å
α 角
81.75
°
β 角
66.14
°
γ 角
63.91
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2WF7
Rb
4.00 · 20.0%
W
2.00 · 10.0%
F
14.00 · 70.0%

能量与稳定性

凸包上方能量
0.0039
eV/atom
形成能
-3.0124
eV/atom
校正后总能量
-109.9118
eV
原始总能量
-101.2098
eV

电子结构

间接带隙
3.5592
eV
直接带隙
3.5592
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C7_370_spg15

分解产物

Rb2WF7

计算时间

2023-07-26 01:14:51.903132

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: agm005845895).

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 agm005845895
data_agm005845895
_cell_length_a     6.88959
_cell_length_b     7.83237
_cell_length_c     8.51763
_cell_angle_alpha  81.74569
_cell_angle_beta   66.14451
_cell_angle_gamma  63.90791
_cell_volume       377.19129
_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 0.56573 0.92919 0.73887 1.00000
  Rb2 Rb 0.76621 0.42919 0.23887 1.00000
  Rb3 Rb 0.23379 0.57081 0.76113 1.00000
  Rb4 Rb 0.43427 0.07081 0.26113 1.00000
  W1 W 0.93699 0.25000 0.75000 1.00000
  W2 W 0.06300 0.75000 0.25000 1.00000
  F1 F 0.77964 0.52899 0.79190 1.00000
  F2 F 0.89946 0.02899 0.29190 1.00000
  F3 F 0.24830 0.78684 0.01243 1.00000
  F4 F 0.25777 0.24321 0.59699 1.00000
  F5 F 0.64052 0.25000 0.75000 1.00000
  F6 F 0.95242 0.28684 0.51243 1.00000
  F7 F 0.09798 0.25679 0.90301 1.00000
  F8 F 0.90202 0.74321 0.09699 1.00000
  F9 F 0.04758 0.71316 0.48757 1.00000
  F10 F 0.35948 0.75000 0.25000 1.00000
  F11 F 0.74223 0.75679 0.40301 1.00000
  F12 F 0.75170 0.21316 0.98757 1.00000
  F13 F 0.10054 0.97101 0.70810 1.00000
  F14 F 0.22036 0.47101 0.20810 1.00000
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