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RbV2AgO6

Alexandria ALEX

Alex-ID: agm004944982 · 空间群: C2/c (#15)

基础信息

化学式
RbV2AgO6
Alex-ID
agm004944982
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
374.84
ų
晶胞参数 a
5.9436
Å
晶胞参数 b
8.1324
Å
晶胞参数 c
8.1324
Å
α 角
95.23
°
β 角
78.80
°
γ 角
78.80
°

组成

元素组成(原子分数)
组成信息
化学式
RbV2AgO6
Rb
2.00 · 10.0%
V
4.00 · 20.0%
Ag
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0271
eV/atom
形成能
-2.0760
eV/atom
校正后总能量
-145.1311
eV
原始总能量
-129.9756
eV

电子结构

间接带隙
2.2950
eV
直接带隙
2.2950
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1576_spg15

分解产物

Rb3V5O14 VAg3O4

计算时间

2022-07-31 14:33:39.127770

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: agm004944982).

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 agm004944982
data_agm004944982
_cell_length_a     5.94358
_cell_length_b     8.13238
_cell_length_c     8.13238
_cell_angle_alpha  95.23042
_cell_angle_beta   78.80019
_cell_angle_gamma  78.80019
_cell_volume       374.84491
_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 0.25000 0.88993 0.11007 1.00000
  Rb2 Rb 0.75000 0.11007 0.88993 1.00000
  V1 V 0.31554 0.77173 0.61699 1.00000
  V2 V 0.18446 0.38301 0.22827 1.00000
  V3 V 0.68446 0.22827 0.38301 1.00000
  V4 V 0.81554 0.61699 0.77173 1.00000
  Ag1 Ag 0.25000 0.26088 0.73912 1.00000
  Ag2 Ag 0.75000 0.73912 0.26088 1.00000
  O1 O 0.23676 0.95219 0.75322 1.00000
  O2 O 0.26324 0.24678 0.04781 1.00000
  O3 O 0.76324 0.04781 0.24678 1.00000
  O4 O 0.73676 0.75322 0.95219 1.00000
  O5 O 0.39383 0.81675 0.41740 1.00000
  O6 O 0.10617 0.58260 0.18325 1.00000
  O7 O 0.60617 0.18325 0.58260 1.00000
  O8 O 0.89383 0.41740 0.81675 1.00000
  O9 O 0.06031 0.67493 0.63517 1.00000
  O10 O 0.43969 0.36483 0.32507 1.00000
  O11 O 0.93969 0.32507 0.36483 1.00000
  O12 O 0.56031 0.63517 0.67493 1.00000
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