Rb5(HfSe3)2

Alexandria ALEX

Alex-ID: agm005673266 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb5(HfSe3)2

Alex-ID

agm005673266

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,068.50

Å³

晶胞参数 a

8.1591

晶胞参数 b

8.1591

晶胞参数 c

18.1211

α 角

79.86

β 角

79.86

γ 角

64.91

组成

元素组成（原子分数）

组成信息

化学式

Rb5(HfSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0255

eV/atom

形成能

-1.2810

eV/atom

校正后总能量

-124.6838

原始总能量

-124.6838

电子结构

间接带隙

0.6722

直接带隙

0.7002

费米能级态密度

-0.5861

总磁矩

2.0016

μB

其他信息

原型 ID

A2B5C6_132_spg15

分解产物

Rb2HfSe3 HfSe Rb4HfSe4

计算时间

2023-06-20 21:17:41.861511

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: agm005673266).

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 agm005673266
data_agm005673266
_cell_length_a     8.15906
_cell_length_b     8.15906
_cell_length_c     18.12106
_cell_angle_alpha  79.86110
_cell_angle_beta   79.86110
_cell_angle_gamma  64.91428
_cell_volume       1068.49684
_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 0.68612 0.20868 0.99904 1.00000
  Rb2 Rb 0.79132 0.31388 0.50096 1.00000
  Rb3 Rb 0.31388 0.79132 0.00096 1.00000
  Rb4 Rb 0.20868 0.68612 0.49904 1.00000
  Rb5 Rb 0.73056 0.95165 0.72688 1.00000
  Rb6 Rb 0.04835 0.26944 0.77312 1.00000
  Rb7 Rb 0.26944 0.04835 0.27312 1.00000
  Rb8 Rb 0.95165 0.73056 0.22688 1.00000
  Rb9 Rb 0.35480 0.64520 0.75000 1.00000
  Rb10 Rb 0.64520 0.35480 0.25000 1.00000
  Hf1 Hf 0.35919 0.09537 0.57160 1.00000
  Hf2 Hf 0.90463 0.64081 0.92840 1.00000
  Hf3 Hf 0.64081 0.90463 0.42840 1.00000
  Hf4 Hf 0.09537 0.35919 0.07160 1.00000
  Se1 Se 0.09261 0.02112 0.62733 1.00000
  Se2 Se 0.97888 0.90739 0.87267 1.00000
  Se3 Se 0.90739 0.97888 0.37267 1.00000
  Se4 Se 0.02112 0.09261 0.12733 1.00000
  Se5 Se 0.39358 0.32038 0.63991 1.00000
  Se6 Se 0.67962 0.60642 0.86009 1.00000
  Se7 Se 0.60642 0.67962 0.36009 1.00000
  Se8 Se 0.32038 0.39358 0.13991 1.00000
  Se9 Se 0.65145 0.79120 0.57155 1.00000
  Se10 Se 0.20880 0.34855 0.92845 1.00000
  Se11 Se 0.34855 0.20880 0.42845 1.00000
  Se12 Se 0.79120 0.65145 0.07155 1.00000

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