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Rb2MoSe

Alexandria ALEX

Alex-ID: agm002889577 · 空间群: I-42d (#122)

基础信息

化学式
Rb2MoSe
Alex-ID
agm002889577
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
422.41
ų
晶胞参数 a
13.1593
Å
晶胞参数 b
13.1593
Å
晶胞参数 c
9.6194
Å
α 角
46.84
°
β 角
46.84
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2MoSe
Mo
2.00 · 25.0%
Se
2.00 · 25.0%
Rb
4.00 · 50.0%

能量与稳定性

凸包上方能量
1.1261
eV/atom
形成能
0.3325
eV/atom
校正后总能量
-29.8536
eV
原始总能量
-29.8536
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.2611
总磁矩
7.3046
μB

其他信息

原型 ID

ABC2_317_spg122

分解产物

Rb2Se Mo

计算时间

2016-12-21 21:57:51

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: agm002889577).

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 agm002889577
data_agm002889577
_cell_length_a     13.15926
_cell_length_b     13.15926
_cell_length_c     9.61942
_cell_angle_alpha  46.84345
_cell_angle_beta   46.84345
_cell_angle_gamma  90.00000
_cell_volume       422.40685
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.44104 0.12500 0.25000 1.00000
  Rb2 Rb 0.30896 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.55896 0.75000 1.00000
  Rb4 Rb 0.87500 0.69104 0.75000 1.00000
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