H12RhPb2(OF)6

Alexandria ALEX

Alex-ID: agm006306166 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

H12RhPb2(OF)6

Alex-ID

agm006306166

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

301.17

Å³

晶胞参数 a

6.7090

晶胞参数 b

7.0975

晶胞参数 c

7.2450

α 角

75.05

β 角

78.61

γ 角

65.28

组成

元素组成（原子分数）

组成信息

化学式

H12RhPb2(OF)6

12.00 · 44.4%

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

能量与稳定性

凸包上方能量

0.0531

eV/atom

形成能

-1.6850

eV/atom

校正后总能量

-137.4121

原始总能量

-133.1983

电子结构

间接带隙

1.2734

直接带隙

1.3396

费米能级态密度

-0.0032

总磁矩

0.9865

μB

其他信息

原型 ID

AB2C6D6E12_3_spg2

分解产物

H3OF HRhO2 H2O PbF2 Rh

计算时间

2025-05-27 14:30:41

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: agm006306166).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006306166
data_agm006306166
_cell_length_a     6.70900
_cell_length_b     7.09747
_cell_length_c     7.24495
_cell_angle_alpha  75.04961
_cell_angle_beta   78.60899
_cell_angle_gamma  65.27820
_cell_volume       301.17433
_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
  H1 H 0.79263 0.73531 0.04411 1.00000
  H2 H 0.20737 0.26469 0.95589 1.00000
  H3 H 0.73368 0.39832 0.09945 1.00000
  H4 H 0.26632 0.60168 0.90055 1.00000
  H5 H 0.10629 0.79973 0.34979 1.00000
  H6 H 0.89371 0.20027 0.65021 1.00000
  H7 H 0.33197 0.10141 0.81211 1.00000
  H8 H 0.66803 0.89859 0.18789 1.00000
  H9 H 0.84036 0.27341 0.29407 1.00000
  H10 H 0.15964 0.72659 0.70593 1.00000
  H11 H 0.28732 0.89737 0.25380 1.00000
  H12 H 0.71268 0.10263 0.74620 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.67163 0.67529 0.62832 1.00000
  Pb2 Pb 0.32837 0.32471 0.37168 1.00000
  O1 O 0.25500 0.72813 0.79523 1.00000
  O2 O 0.74500 0.27187 0.20477 1.00000
  O3 O 0.18339 0.18382 0.87218 1.00000
  O4 O 0.81661 0.81618 0.12782 1.00000
  O5 O 0.80136 0.17361 0.77463 1.00000
  O6 O 0.19864 0.82639 0.22537 1.00000
  F1 F 0.01774 0.70671 0.55278 1.00000
  F2 F 0.98226 0.29329 0.44722 1.00000
  F3 F 0.55599 0.02094 0.67359 1.00000
  F4 F 0.44401 0.97906 0.32641 1.00000
  F5 F 0.26745 0.39561 0.06059 1.00000
  F6 F 0.73255 0.60439 0.93941 1.00000

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