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RbZnCrSe3

Alexandria ALEX

Alex-ID: agm005025317 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
RbZnCrSe3
Alex-ID
agm005025317
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
317.32
ų
晶胞参数 a
3.9241
Å
晶胞参数 b
8.8362
Å
晶胞参数 c
9.9347
Å
α 角
112.91
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbZnCrSe3
Rb
2.00 · 16.7%
Zn
2.00 · 16.7%
Cr
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0243
eV/atom
形成能
-0.7716
eV/atom
校正后总能量
-53.9412
eV
原始总能量
-53.9412
eV

电子结构

间接带隙
1.0100
eV
直接带隙
1.0517
eV
费米能级态密度
-0.0155
总磁矩
5.9925
μB

其他信息

原型 ID

ABCD3_429_spg11

分解产物

Rb2Zn3Se4 Rb3Cr11Se18 Rb2ZnSe2

计算时间

2022-07-05 16:41:53.579506

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: agm005025317).

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 agm005025317
data_agm005025317
_cell_length_a     3.92410
_cell_length_b     8.83624
_cell_length_c     9.93471
_cell_angle_alpha  112.90503
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.31747
_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 0.25000 0.22192 0.24522 1.00000
  Rb2 Rb 0.75000 0.77808 0.75478 1.00000
  Zn1 Zn 0.25000 0.08420 0.60990 1.00000
  Zn2 Zn 0.75000 0.91580 0.39010 1.00000
  Cr1 Cr 0.25000 0.66492 0.13839 1.00000
  Cr2 Cr 0.75000 0.33508 0.86161 1.00000
  Se1 Se 0.75000 0.86189 0.13355 1.00000
  Se2 Se 0.25000 0.13811 0.86645 1.00000
  Se3 Se 0.25000 0.77310 0.44219 1.00000
  Se4 Se 0.75000 0.22690 0.55781 1.00000
  Se5 Se 0.75000 0.47560 0.13434 1.00000
  Se6 Se 0.25000 0.52440 0.86566 1.00000
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