RbMn3(VSe4)2

Alexandria ALEX

Alex-ID: agm011663988 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

RbMn3(VSe4)2

Alex-ID

agm011663988

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

309.25

Å³

晶胞参数 a

9.6563

晶胞参数 b

9.6563

晶胞参数 c

9.0370

α 角

75.57

β 角

75.57

γ 角

22.30

组成

元素组成（原子分数）

组成信息

化学式

RbMn3(VSe4)2

1.00 · 7.1%

3.00 · 21.4%

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0279

eV/atom

形成能

-0.6422

eV/atom

校正后总能量

-83.6289

原始总能量

-83.6289

电子结构

间接带隙

0.0000

直接带隙

0.0053

费米能级态密度

8.0067

总磁矩

15.7384

μB

其他信息

原型 ID

AB2C3D8_713_spg12

分解产物

Rb2MnVSe4 Mn2VSe4 Mn(VSe2)4 Rb(MnSe2)4

计算时间

2024-05-10 19:04:36.328169

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: agm011663988).

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 agm011663988
data_agm011663988
_cell_length_a     9.65633
_cell_length_b     9.65633
_cell_length_c     9.03698
_cell_angle_alpha  75.56512
_cell_angle_beta   75.56512
_cell_angle_gamma  22.29914
_cell_volume       309.24508
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.15703 0.15703 0.02072 1.00000
  Mn2 Mn 0.84297 0.84297 0.97928 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  V1 V 0.21039 0.21039 0.64921 1.00000
  V2 V 0.78961 0.78961 0.35079 1.00000
  Se1 Se 0.07551 0.07551 0.83727 1.00000
  Se2 Se 0.33689 0.33689 0.49032 1.00000
  Se3 Se 0.26079 0.26079 0.16312 1.00000
  Se4 Se 0.41644 0.41644 0.82520 1.00000
  Se5 Se 0.58356 0.58356 0.17480 1.00000
  Se6 Se 0.92449 0.92449 0.16273 1.00000
  Se7 Se 0.73921 0.73921 0.83688 1.00000
  Se8 Se 0.66311 0.66311 0.50968 1.00000

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