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Rb5(HoI6)2

Alexandria ALEX

Alex-ID: agm005657811 · 空间群: C2/m (#12)

基础信息

化学式
Rb5(HoI6)2
Alex-ID
agm005657811
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
1,019.39
ų
晶胞参数 a
8.7199
Å
晶胞参数 b
11.1789
Å
晶胞参数 c
11.9665
Å
α 角
106.87
°
β 角
90.00
°
γ 角
112.96
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5(HoI6)2
Rb
5.00 · 26.3%
Ho
2.00 · 10.5%
I
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0601
eV/atom
形成能
-1.3276
eV/atom
校正后总能量
-57.8202
eV
原始总能量
-57.8202
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
4.3890
总磁矩
0.9776
μB

其他信息

原型 ID

A2B5C12_285_spg12

分解产物

RbI3 Rb3HoI6 HoI3

计算时间

2023-06-26 07:29:16.352636

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: agm005657811).

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 agm005657811
data_agm005657811
_cell_length_a     8.71990
_cell_length_b     11.17888
_cell_length_c     11.96652
_cell_angle_alpha  106.86696
_cell_angle_beta   90.00000
_cell_angle_gamma  112.95553
_cell_volume       1019.38651
_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 0.29529 0.59058 0.64492 1.00000
  Rb2 Rb 0.30894 0.61789 0.16020 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.69106 0.38211 0.83980 1.00000
  Rb5 Rb 0.70471 0.40942 0.35508 1.00000
  Ho1 Ho 0.74987 0.00000 1.00000 1.00000
  Ho2 Ho 0.25013 1.00000 0.00000 1.00000
  I1 I 0.00567 0.01134 0.18082 1.00000
  I2 I 0.10094 0.69529 0.92820 1.00000
  I3 I 0.59435 0.69529 0.92820 1.00000
  I4 I 0.12346 0.70953 0.43218 1.00000
  I5 I 0.58607 0.70953 0.43218 1.00000
  I6 I 0.49514 0.99029 0.81606 1.00000
  I7 I 0.50486 0.00971 0.18394 1.00000
  I8 I 0.87654 0.29047 0.56782 1.00000
  I9 I 0.41393 0.29047 0.56782 1.00000
  I10 I 0.89906 0.30471 0.07180 1.00000
  I11 I 0.40565 0.30471 0.07180 1.00000
  I12 I 0.99433 0.98866 0.81918 1.00000
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