导航

HEAS Data Platform · 材料科学计算数据库

RbPmCrCl6

Alexandria ALEX

Alex-ID: agm005073733 · 空间群: Imma (#74)

基础信息

化学式
RbPmCrCl6
Alex-ID
agm005073733
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
630.70
ų
晶胞参数 a
9.9221
Å
晶胞参数 b
9.3483
Å
晶胞参数 c
9.6278
Å
α 角
119.04
°
β 角
121.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbPmCrCl6
Rb
2.00 · 11.1%
Pm
2.00 · 11.1%
Cr
2.00 · 11.1%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0906
eV/atom
形成能
-2.1124
eV/atom
校正后总能量
-83.7527
eV
原始总能量
-83.7527
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
6.0774
总磁矩
8.0000
μB

其他信息

原型 ID

ABCD6_210_spg74

分解产物

Rb3Cr2Cl9 PmCl3 Cr

计算时间

2022-08-06 12:22:07.143304

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: agm005073733).

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 agm005073733
data_agm005073733
_cell_length_a     9.92210
_cell_length_b     9.34834
_cell_length_c     9.62782
_cell_angle_alpha  119.04430
_cell_angle_beta   121.01636
_cell_angle_gamma  90.00000
_cell_volume       630.70167
_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 0.77241 0.52241 0.54483 1.00000
  Rb2 Rb 0.22759 0.47759 0.45517 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.46494 0.71494 0.92987 1.00000
  Cl2 Cl 0.83867 0.08867 0.67734 1.00000
  Cl3 Cl 0.81200 0.10677 0.26376 1.00000
  Cl4 Cl 0.45176 0.65698 0.26376 1.00000
  Cl5 Cl 0.45176 0.10677 0.26376 1.00000
  Cl6 Cl 0.81200 0.65698 0.26376 1.00000
  Cl7 Cl 0.53506 0.28506 0.07013 1.00000
  Cl8 Cl 0.16133 0.91133 0.32266 1.00000
  Cl9 Cl 0.18800 0.89323 0.73624 1.00000
  Cl10 Cl 0.54824 0.34302 0.73624 1.00000
  Cl11 Cl 0.54824 0.89323 0.73624 1.00000
  Cl12 Cl 0.18800 0.34302 0.73624 1.00000
获取直接链接