Hf5FeBi2(Pb2O9)2

Alexandria ALEX

Alex-ID: agm010909370 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Hf5FeBi2(Pb2O9)2

Alex-ID

agm010909370

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

427.50

Å³

晶胞参数 a

5.8684

晶胞参数 b

5.8693

晶胞参数 c

14.3512

α 角

90.49

β 角

89.48

γ 角

120.13

组成

元素组成（原子分数）

组成信息

化学式

Hf5FeBi2(Pb2O9)2

5.00 · 16.7%

1.00 · 3.3%

2.00 · 6.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0266

eV/atom

形成能

-2.7669

eV/atom

校正后总能量

-253.0803

原始总能量

-237.7061

电子结构

间接带隙

2.1038

直接带隙

2.1482

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C4D5E18_0_spg8

分解产物

Hf2Bi2O7 FeO HfO2 PbO

计算时间

2024-12-08 13:10:04.995912

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: agm010909370).

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 agm010909370
data_agm010909370
_cell_length_a     5.86836
_cell_length_b     5.86932
_cell_length_c     14.35116
_cell_angle_alpha  90.48983
_cell_angle_beta   89.47502
_cell_angle_gamma  120.12850
_cell_volume       427.49963
_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
  Hf1 Hf 0.63444 0.28194 0.92906 1.00000
  Hf2 Hf 0.97057 0.95346 0.76167 1.00000
  Hf3 Hf 0.30484 0.62044 0.59313 1.00000
  Hf4 Hf 0.64087 0.28172 0.43013 1.00000
  Hf5 Hf 0.31615 0.61489 0.09319 1.00000
  Fe1 Fe 0.97424 0.96863 0.25888 1.00000
  Bi1 Bi 0.28676 0.69041 0.32627 1.00000
  Bi2 Bi 0.69273 0.33901 0.17708 1.00000
  Pb1 Pb 0.95169 0.94272 0.00520 1.00000
  Pb2 Pb 0.28462 0.63442 0.83224 1.00000
  Pb3 Pb 0.60826 0.29959 0.67297 1.00000
  Pb4 Pb 0.94510 0.96675 0.49642 1.00000
  O1 O 0.87261 0.16429 0.85495 1.00000
  O2 O 0.83170 0.64734 0.86455 1.00000
  O3 O 0.34238 0.10454 0.83234 1.00000
  O4 O 0.15714 0.25887 0.66863 1.00000
  O5 O 0.10226 0.72448 0.68788 1.00000
  O6 O 0.61435 0.75936 0.69635 1.00000
  O7 O 0.53277 0.49735 0.51496 1.00000
  O8 O 0.50551 0.98935 0.53608 1.00000
  O9 O 0.01225 0.45377 0.49529 1.00000
  O10 O 0.72760 0.01653 0.35928 1.00000
  O11 O 0.82405 0.54805 0.32129 1.00000
  O12 O 0.27106 0.05628 0.36834 1.00000
  O13 O 0.25897 0.85604 0.19223 1.00000
  O14 O 0.08245 0.31970 0.19453 1.00000
  O15 O 0.65951 0.70677 0.16463 1.00000
  O16 O 0.40045 0.37497 0.01210 1.00000
  O17 O 0.49845 0.92945 0.00474 1.00000
  O18 O 0.93366 0.47381 0.03686 1.00000

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