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RbMn2Cr3Se8

Alexandria ALEX

Alex-ID: agm011663763 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
RbMn2Cr3Se8
Alex-ID
agm011663763
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
313.63
ų
晶胞参数 a
9.6712
Å
晶胞参数 b
9.6712
Å
晶胞参数 c
9.1895
Å
α 角
75.23
°
β 角
75.23
°
γ 角
22.20
°

组成

元素组成（原子分数）
组成信息
化学式
RbMn2Cr3Se8
Rb
1.00 · 7.1%
Mn
2.00 · 14.3%
Cr
3.00 · 21.4%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0105
eV/atom
形成能
-0.6023
eV/atom
校正后总能量
-84.5335
eV
原始总能量
-84.5335
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
6.9828
总磁矩
17.0144
μB

其他信息

原型 ID

AB2C3D8_713_spg12

分解产物

RbCr5Se8 RbMnCrSe3 Mn(CrSe2)2 Rb(MnSe2)4

计算时间

2024-04-21 15:25:51.803149

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: agm011663763).

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 agm011663763
data_agm011663763
_cell_length_a     9.67122
_cell_length_b     9.67122
_cell_length_c     9.18951
_cell_angle_alpha  75.23419
_cell_angle_beta   75.23419
_cell_angle_gamma  22.20131
_cell_volume       313.63365
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.20525 0.20525 0.16294 1.00000
  Mn2 Mn 0.79475 0.79475 0.83706 1.00000
  Cr1 Cr 0.15838 0.15838 0.51603 1.00000
  Cr2 Cr 0.84162 0.84162 0.48397 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.07352 0.07352 0.34319 1.00000
  Se2 Se 0.33246 0.33246 0.98847 1.00000
  Se3 Se 0.26037 0.26037 0.65417 1.00000
  Se4 Se 0.41256 0.41256 0.33234 1.00000
  Se5 Se 0.58744 0.58744 0.66766 1.00000
  Se6 Se 0.92648 0.92648 0.65681 1.00000
  Se7 Se 0.73963 0.73963 0.34583 1.00000
  Se8 Se 0.66754 0.66754 0.01153 1.00000
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