Rb3LiErV2O8

Alexandria ALEX

Alex-ID: agm005242540 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Rb3LiErV2O8

Alex-ID

agm005242540

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

255.94

Å³

晶胞参数 a

6.0788

晶胞参数 b

6.1422

晶胞参数 c

7.9216

α 角

83.15

β 角

85.51

γ 角

60.67

组成

元素组成（原子分数）

组成信息

化学式

Rb3LiErV2O8

3.00 · 20.0%

1.00 · 6.7%

2.00 · 13.3%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.0838

eV/atom

形成能

-2.5842

eV/atom

校正后总能量

-106.0450

原始总能量

-97.0627

电子结构

间接带隙

1.1462

直接带隙

1.3067

费米能级态密度

-0.0042

总磁矩

1.0000

μB

其他信息

原型 ID

ABC2D3E8_41_spg1

分解产物

Rb2LiVO4 Rb3ErV2O8 ErVO3 Rb3VO4 Er2O3

计算时间

2023-05-06 23:53:46.946893

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: agm005242540).

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 agm005242540
data_agm005242540
_cell_length_a     6.07878
_cell_length_b     6.14217
_cell_length_c     7.92157
_cell_angle_alpha  83.14529
_cell_angle_beta   85.50599
_cell_angle_gamma  60.66700
_cell_volume       255.93522
_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 0.67048 0.64875 0.68870 1.00000
  Rb2 Rb 0.35906 0.36611 0.32334 1.00000
  Rb3 Rb 0.04019 0.88231 0.96859 1.00000
  Li1 Li 0.99834 0.33922 0.10494 1.00000
  Er1 Er 0.99853 0.01327 0.48878 1.00000
  V1 V 0.66072 0.71689 0.25370 1.00000
  V2 V 0.32966 0.30537 0.75083 1.00000
  O1 O 0.71741 0.65926 0.03794 1.00000
  O2 O 0.28773 0.30490 0.96926 1.00000
  O3 O 0.85171 0.37861 0.34068 1.00000
  O4 O 0.18440 0.62025 0.66211 1.00000
  O5 O 0.81107 0.87721 0.33791 1.00000
  O6 O 0.18481 0.15050 0.67391 1.00000
  O7 O 0.32834 0.86922 0.32145 1.00000
  O8 O 0.65047 0.15980 0.68619 1.00000

获取直接链接