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RbHoCl4

Alexandria ALEX

Alex-ID: agm077700630 · 空间群: P2/c (#13)

基础信息

化学式
RbHoCl4
Alex-ID
agm077700630
元素数
3
位点数
12
空间群
P2/c (#13)
晶系
monoclinic
体积
430.88
ų
晶胞参数 a
7.0890
Å
晶胞参数 b
8.3666
Å
晶胞参数 c
7.2716
Å
α 角
90.00
°
β 角
92.48
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbHoCl4
Rb
2.00 · 16.7%
Ho
2.00 · 16.7%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0138
eV/atom
形成能
-2.5997
eV/atom
校正后总能量
-52.3194
eV
原始总能量
-52.3194
eV

电子结构

间接带隙
5.2038
eV
直接带隙
5.2454
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_96_spg11

分解产物

RbHo2Cl7 Rb3HoCl6

计算时间

2025-01-09 02:21:50

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: agm077700630).

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 agm077700630
data_agm077700630
_cell_length_a     7.08902
_cell_length_b     8.36662
_cell_length_c     7.27163
_cell_angle_alpha  90.00000
_cell_angle_beta   92.48353
_cell_angle_gamma  90.00000
_cell_volume       430.88363
_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 0.75000 0.66888 0.00000 1.00000
  Rb2 Rb 0.25000 0.33112 0.00000 1.00000
  Ho1 Ho 0.25000 0.85661 0.50000 1.00000
  Ho2 Ho 0.75000 0.14339 0.50000 1.00000
  Cl1 Cl 0.05788 0.09100 0.30549 1.00000
  Cl2 Cl 0.94212 0.90900 0.69451 1.00000
  Cl3 Cl 0.44212 0.09100 0.69451 1.00000
  Cl4 Cl 0.55788 0.90900 0.30549 1.00000
  Cl5 Cl 0.13756 0.65119 0.26167 1.00000
  Cl6 Cl 0.86244 0.34881 0.73833 1.00000
  Cl7 Cl 0.36244 0.65119 0.73833 1.00000
  Cl8 Cl 0.63756 0.34881 0.26167 1.00000
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