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Rb2Sc3(CuSe4)2

Alexandria ALEX

Alex-ID: agm009207435 · 空间群: C2/m (#12)

基础信息

化学式
Rb2Sc3(CuSe4)2
Alex-ID
agm009207435
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
421.45
ų
晶胞参数 a
8.5446
Å
晶胞参数 b
8.5446
Å
晶胞参数 c
14.5438
Å
α 角
63.31
°
β 角
63.31
°
γ 角
26.58
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Sc3(CuSe4)2
Rb
2.00 · 13.3%
Sc
3.00 · 20.0%
Cu
2.00 · 13.3%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0461
eV/atom
形成能
-1.1384
eV/atom
校正后总能量
-74.2507
eV
原始总能量
-74.2507
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
5.4104
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D8_15_spg12

分解产物

RbCuSe4 Rb2Se5 Rb(CuSe)3 RbSc3Se5

计算时间

2024-03-07 22:20:41.841907

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: agm009207435).

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 agm009207435
data_agm009207435
_cell_length_a     8.54462
_cell_length_b     8.54462
_cell_length_c     14.54380
_cell_angle_alpha  63.30986
_cell_angle_beta   63.30986
_cell_angle_gamma  26.57693
_cell_volume       421.44897
_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 0.86016 0.86016 0.77138 1.00000
  Rb2 Rb 0.13984 0.13984 0.22862 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.81605 0.81605 0.37950 1.00000
  Sc3 Sc 0.18395 0.18395 0.62050 1.00000
  Cu1 Cu 0.41853 0.41853 0.18484 1.00000
  Cu2 Cu 0.58147 0.58147 0.81516 1.00000
  Se1 Se 0.83438 0.83438 0.17830 1.00000
  Se2 Se 0.16562 0.16562 0.82170 1.00000
  Se3 Se 0.81210 0.81210 0.56419 1.00000
  Se4 Se 0.18790 0.18790 0.43581 1.00000
  Se5 Se 0.44318 0.44318 0.33382 1.00000
  Se6 Se 0.55682 0.55682 0.66618 1.00000
  Se7 Se 0.57516 0.57516 0.06717 1.00000
  Se8 Se 0.42484 0.42484 0.93283 1.00000
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