Rb8Na3V4O16

Alexandria ALEX

Alex-ID: agm008725435 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Rb8Na3V4O16

Alex-ID

agm008725435

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

628.01

Å³

晶胞参数 a

6.0951

晶胞参数 b

8.7995

晶胞参数 c

11.8165

α 角

97.38

β 角

92.26

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Rb8Na3V4O16

8.00 · 25.8%

3.00 · 9.7%

4.00 · 12.9%

16.00 · 51.6%

能量与稳定性

凸包上方能量

0.0532

eV/atom

形成能

-2.2258

eV/atom

校正后总能量

-196.5021

原始总能量

-178.5375

电子结构

间接带隙

0.0000

直接带隙

0.0150

费米能级态密度

27.5232

总磁矩

1.4511

μB

其他信息

原型 ID

A3B4C8D16_0_spg1

分解产物

RbNa2VO4 Rb4V2O7 RbO4 Rb3VO4

计算时间

2024-11-10 23:14:21.833679

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: agm008725435).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008725435
data_agm008725435
_cell_length_a     6.09508
_cell_length_b     8.79947
_cell_length_c     11.81650
_cell_angle_alpha  97.38234
_cell_angle_beta   92.25858
_cell_angle_gamma  89.98608
_cell_volume       628.01087
_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 0.25284 0.99768 0.80253 1.00000
  Rb2 Rb 0.26767 0.73184 0.32564 1.00000
  Rb3 Rb 0.20708 0.57149 0.63526 1.00000
  Rb4 Rb 0.73610 0.75863 0.86019 1.00000
  Rb5 Rb 0.27824 0.23403 0.14484 1.00000
  Rb6 Rb 0.78555 0.44169 0.36354 1.00000
  Rb7 Rb 0.72817 0.24011 0.66519 1.00000
  Rb8 Rb 0.75613 0.99448 0.23350 1.00000
  Na1 Na 0.30773 0.44068 0.91115 1.00000
  Na2 Na 0.09173 0.97367 0.52345 1.00000
  Na3 Na 0.71334 0.55795 0.08743 1.00000
  V1 V 0.21919 0.74042 0.04072 1.00000
  V2 V 0.30639 0.23453 0.44250 1.00000
  V3 V 0.68532 0.78044 0.55937 1.00000
  V4 V 0.79890 0.25818 0.96126 1.00000
  O1 O 0.07449 0.24841 0.92545 1.00000
  O2 O 0.22114 0.70094 0.89062 1.00000
  O3 O 0.16185 0.08650 0.35800 1.00000
  O4 O 0.25331 0.41153 0.39410 1.00000
  O5 O 0.23154 0.23671 0.58448 1.00000
  O6 O 0.40597 0.83014 0.56274 1.00000
  O7 O 0.35746 0.90864 0.09057 1.00000
  O8 O 0.67704 0.41184 0.90189 1.00000
  O9 O 0.34697 0.58696 0.09803 1.00000
  O10 O 0.66835 0.08912 0.90452 1.00000
  O11 O 0.58539 0.19663 0.43080 1.00000
  O12 O 0.78618 0.77099 0.42172 1.00000
  O13 O 0.71260 0.60012 0.60543 1.00000
  O14 O 0.84704 0.91027 0.65177 1.00000
  O15 O 0.78143 0.29524 0.11077 1.00000
  O16 O 0.94992 0.75323 0.08693 1.00000

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