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RbZrV(O2F)2

Alexandria ALEX

Alex-ID: agm010869867 · 空间群: Cc (#9)

基础信息

化学式
RbZrV(O2F)2
Alex-ID
agm010869867
元素数
5
位点数
18
空间群
Cc (#9)
晶系
monoclinic
体积
347.05
ų
晶胞参数 a
6.7308
Å
晶胞参数 b
6.7308
Å
晶胞参数 c
8.2846
Å
α 角
74.36
°
β 角
74.36
°
γ 角
89.88
°

组成

元素组成(原子分数)
组成信息
化学式
RbZrV(O2F)2
Rb
2.00 · 11.1%
Zr
2.00 · 11.1%
V
2.00 · 11.1%
O
8.00 · 44.4%
F
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0293
eV/atom
形成能
-3.1214
eV/atom
校正后总能量
-138.8024
eV
原始总能量
-129.8201
eV

电子结构

间接带隙
3.3532
eV
直接带隙
3.4048
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E4_63_spg9

分解产物

Rb3V5O14 ZrV2O7 Rb2ZrF6 ZrO2

计算时间

2024-09-22 22:59:20.580551

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: agm010869867).

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 agm010869867
data_agm010869867
_cell_length_a     6.73085
_cell_length_b     6.73085
_cell_length_c     8.28458
_cell_angle_alpha  74.36374
_cell_angle_beta   74.36374
_cell_angle_gamma  89.88120
_cell_volume       347.05188
_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 0.81679 0.03814 0.72489 1.00000
  Rb2 Rb 0.03814 0.81679 0.22489 1.00000
  Zr1 Zr 0.51055 0.49111 0.07100 1.00000
  Zr2 Zr 0.49111 0.51055 0.57100 1.00000
  V1 V 0.04705 0.42017 0.94404 1.00000
  V2 V 0.42017 0.04705 0.44404 1.00000
  O1 O 0.20335 0.43481 0.08153 1.00000
  O2 O 0.17532 0.97211 0.47257 1.00000
  O3 O 0.43481 0.20335 0.58153 1.00000
  O4 O 0.56586 0.82760 0.49138 1.00000
  O5 O 0.20181 0.52257 0.72608 1.00000
  O6 O 0.97211 0.17532 0.97257 1.00000
  O7 O 0.82760 0.56586 0.99138 1.00000
  O8 O 0.52257 0.20181 0.22608 1.00000
  F1 F 0.46946 0.79810 0.99045 1.00000
  F2 F 0.56696 0.43890 0.81814 1.00000
  F3 F 0.79810 0.46946 0.49045 1.00000
  F4 F 0.43890 0.56696 0.31814 1.00000
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