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Rb3Zr2NiSe6

Alexandria ALEX

Alex-ID: agm004635956 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb3Zr2NiSe6
Alex-ID
agm004635956
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
327.63
ų
晶胞参数 a
6.9216
Å
晶胞参数 b
6.9216
Å
晶胞参数 c
8.2268
Å
α 角
98.09
°
β 角
98.09
°
γ 角
119.97
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3Zr2NiSe6
Rb
3.00 · 25.0%
Zr
2.00 · 16.7%
Ni
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1687
eV/atom
形成能
-1.0564
eV/atom
校正后总能量
-59.4030
eV
原始总能量
-59.4030
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
6.0250
总磁矩
1.0084
μB

其他信息

原型 ID

AB2C3D6_221_spg12

分解产物

Rb2ZrSe3 RbZrNiSe3

计算时间

2022-06-28 05:38:48.590420

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: agm004635956).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004635956
data_agm004635956
_cell_length_a     6.92165
_cell_length_b     6.92165
_cell_length_c     8.22684
_cell_angle_alpha  98.09085
_cell_angle_beta   98.09085
_cell_angle_gamma  119.97386
_cell_volume       327.63183
_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 0.16733 0.83267 0.50000 1.00000
  Rb2 Rb 0.83267 0.16733 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.33358 0.66642 0.00000 1.00000
  Zr2 Zr 0.66642 0.33358 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93897 0.61174 0.81668 1.00000
  Se2 Se 0.73339 0.73339 0.18450 1.00000
  Se3 Se 0.06103 0.38826 0.18332 1.00000
  Se4 Se 0.61174 0.93897 0.81668 1.00000
  Se5 Se 0.26661 0.26661 0.81550 1.00000
  Se6 Se 0.38826 0.06103 0.18332 1.00000
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