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RbCr2CdF8

Alexandria ALEX

Alex-ID: agm004909511 · 空间群: P2/m (#10)

基础信息

化学式
RbCr2CdF8
Alex-ID
agm004909511
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
189.82
ų
晶胞参数 a
5.2965
Å
晶胞参数 b
5.2550
Å
晶胞参数 c
6.8247
Å
α 角
89.95
°
β 角
89.95
°
γ 角
87.87
°

组成

元素组成(原子分数)
组成信息
化学式
RbCr2CdF8
Rb
1.00 · 8.3%
Cr
2.00 · 16.7%
Cd
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1227
eV/atom
形成能
-2.7744
eV/atom
校正后总能量
-65.7956
eV
原始总能量
-61.7696
eV

电子结构

间接带隙
0.2615
eV
直接带隙
0.2886
eV
费米能级态密度
0.8536
总磁矩
7.0000
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

RbCrCdF6 CrF2

计算时间

2022-12-20 03:36:02.734991

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: agm004909511).

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 agm004909511
data_agm004909511
_cell_length_a     5.29649
_cell_length_b     5.25496
_cell_length_c     6.82469
_cell_angle_alpha  89.95476
_cell_angle_beta   89.95405
_cell_angle_gamma  87.87377
_cell_volume       189.81992
_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 0.50000 1.00000
  Cr1 Cr 0.50004 0.50004 0.75732 1.00000
  Cr2 Cr 0.49996 0.49996 0.24268 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  F1 F 0.22463 0.75922 0.21491 1.00000
  F2 F 0.67209 0.68525 0.99991 1.00000
  F3 F 0.77497 0.24037 0.21487 1.00000
  F4 F 0.77537 0.24078 0.78509 1.00000
  F5 F 0.32791 0.31475 0.00009 1.00000
  F6 F 0.22503 0.75963 0.78513 1.00000
  F7 F 0.64495 0.66175 0.49975 1.00000
  F8 F 0.35505 0.33825 0.50025 1.00000
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