Rb2VAgSe2

Alexandria ALEX

Alex-ID: agm005276469 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Rb2VAgSe2

Alex-ID

agm005276469

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

1,090.83

Å³

晶胞参数 a

11.1020

晶胞参数 b

7.1657

晶胞参数 c

22.3826

α 角

78.92

β 角

75.64

γ 角

39.23

组成

元素组成（原子分数）

组成信息

化学式

Rb2VAgSe2

8.00 · 33.3%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.5447

eV/atom

形成能

-0.2552

eV/atom

校正后总能量

-89.6687

原始总能量

-89.6687

电子结构

间接带隙

0.0000

直接带隙

0.0073

费米能级态密度

14.3722

总磁矩

12.4102

μB

其他信息

原型 ID

ABC2D2_865_spg70

分解产物

Rb5(VSe3)2 Rb2Se Ag V

计算时间

2024-10-08 16:52:55

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: agm005276469).

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 agm005276469
data_agm005276469
_cell_length_a     11.10200
_cell_length_b     7.16568
_cell_length_c     22.38263
_cell_angle_alpha  78.92343
_cell_angle_beta   75.64051
_cell_angle_gamma  39.22534
_cell_volume       1090.83297
_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 0.88983 0.01453 0.61002 1.00000
  Rb2 Rb 0.50015 0.98547 0.61002 1.00000
  Rb3 Rb 0.09564 0.01453 0.38998 1.00000
  Rb4 Rb 0.86017 0.48547 0.88998 1.00000
  Rb5 Rb 0.51438 0.98547 0.38998 1.00000
  Rb6 Rb 0.24985 0.51453 0.88998 1.00000
  Rb7 Rb 0.65436 0.48547 0.11002 1.00000
  Rb8 Rb 0.23562 0.51453 0.11002 1.00000
  V1 V 0.87500 0.25000 0.25000 1.00000
  V2 V 0.87500 0.75000 0.25000 1.00000
  V3 V 0.87500 0.25000 0.75000 1.00000
  V4 V 0.37500 0.75000 0.75000 1.00000
  Ag1 Ag 0.37500 0.25000 0.25000 1.00000
  Ag2 Ag 0.37500 0.75000 0.25000 1.00000
  Ag3 Ag 0.37500 0.25000 0.75000 1.00000
  Ag4 Ag 0.87500 0.75000 0.75000 1.00000
  Se1 Se 0.12330 0.21463 0.19635 1.00000
  Se2 Se 0.68035 0.78537 0.19635 1.00000
  Se3 Se 0.66207 0.21463 0.80365 1.00000
  Se4 Se 0.62670 0.28537 0.30365 1.00000
  Se5 Se 0.53428 0.78537 0.80365 1.00000
  Se6 Se 0.06965 0.71463 0.30365 1.00000
  Se7 Se 0.08793 0.28537 0.69635 1.00000
  Se8 Se 0.21572 0.71463 0.69635 1.00000

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