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Rb3Pr2HoO6

Alexandria ALEX

Alex-ID: agm032188672 · 空间群: C2/m (#12)

基础信息

化学式
Rb3Pr2HoO6
Alex-ID
agm032188672
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
226.88
ų
晶胞参数 a
8.6337
Å
晶胞参数 b
8.6337
Å
晶胞参数 c
7.8277
Å
α 角
71.36
°
β 角
71.36
°
γ 角
24.30
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3Pr2HoO6
Rb
3.00 · 25.0%
Pr
2.00 · 16.7%
Ho
1.00 · 8.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0114
eV/atom
形成能
-2.9274
eV/atom
校正后总能量
-81.9267
eV
原始总能量
-77.7130
eV

电子结构

间接带隙
3.3966
eV
直接带隙
3.4808
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

RbHoO2 RbPrO2

计算时间

2024-11-13 03:22:28.087651

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: agm032188672).

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 agm032188672
data_agm032188672
_cell_length_a     8.63374
_cell_length_b     8.63374
_cell_length_c     7.82773
_cell_angle_alpha  71.35632
_cell_angle_beta   71.35632
_cell_angle_gamma  24.29608
_cell_volume       226.87972
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.83528 0.83528 0.33594 1.00000
  Rb3 Rb 0.16472 0.16472 0.66406 1.00000
  Pr1 Pr 0.83538 0.83538 0.82938 1.00000
  Pr2 Pr 0.16462 0.16462 0.17062 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  O1 O 0.35512 0.35512 0.61260 1.00000
  O2 O 0.68078 0.68078 0.95339 1.00000
  O3 O 0.64488 0.64488 0.38740 1.00000
  O4 O 0.01200 0.01200 0.30039 1.00000
  O5 O 0.98800 0.98800 0.69961 1.00000
  O6 O 0.31922 0.31922 0.04661 1.00000
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