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Rb2Lu2HfSe6

Alexandria ALEX

Alex-ID: agm081663131 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb2Lu2HfSe6
Alex-ID
agm081663131
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
343.52
ų
晶胞参数 a
6.9465
Å
晶胞参数 b
6.9465
Å
晶胞参数 c
8.5350
Å
α 角
81.98
°
β 角
98.02
°
γ 角
60.26
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Lu2HfSe6
Rb
2.00 · 18.2%
Lu
2.00 · 18.2%
Hf
1.00 · 9.1%
Se
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.6311
eV/atom
校正后总能量
-59.8168
eV
原始总能量
-59.8168
eV

电子结构

间接带隙
1.6479
eV
直接带隙
2.0863
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_240_spg166

分解产物

Rb2Lu2HfSe6

计算时间

2025-02-26 03:08:23

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: agm081663131).

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 agm081663131
data_agm081663131
_cell_length_a     6.94650
_cell_length_b     6.94650
_cell_length_c     8.53496
_cell_angle_alpha  81.97946
_cell_angle_beta   98.02054
_cell_angle_gamma  60.26377
_cell_volume       343.52134
_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 0.83046 0.83046 0.50000 1.00000
  Rb2 Rb 0.16954 0.16954 0.50000 1.00000
  Lu1 Lu 0.66714 0.66714 0.00000 1.00000
  Lu2 Lu 0.33286 0.33286 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.61490 0.06556 0.81158 1.00000
  Se2 Se 0.38510 0.93444 0.18842 1.00000
  Se3 Se 0.06556 0.61490 0.18842 1.00000
  Se4 Se 0.93444 0.38510 0.81158 1.00000
  Se5 Se 0.74299 0.25701 0.18724 1.00000
  Se6 Se 0.25701 0.74299 0.81276 1.00000
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