Hf3FeP6(PbO12)2

Alexandria ALEX

Alex-ID: agm010965571 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Hf3FeP6(PbO12)2

Alex-ID

agm010965571

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

529.08

Å³

晶胞参数 a

9.3581

晶胞参数 b

9.3581

晶胞参数 c

9.3581

α 角

56.24

β 角

56.24

γ 角

56.24

组成

元素组成（原子分数）

组成信息

化学式

Hf3FeP6(PbO12)2

3.00 · 8.3%

1.00 · 2.8%

6.00 · 16.7%

2.00 · 5.6%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0061

eV/atom

形成能

-2.9798

eV/atom

校正后总能量

-304.4688

原始总能量

-284.8809

电子结构

间接带隙

2.8549

直接带隙

2.8614

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C3D6E24_15_spg146

分解产物

Fe3(PO4)2 Hf4P6PbO24 P2Pb3O8

计算时间

2024-12-31 20:39:10

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: agm010965571).

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 agm010965571
data_agm010965571
_cell_length_a     9.35812
_cell_length_b     9.35812
_cell_length_c     9.35812
_cell_angle_alpha  56.24024
_cell_angle_beta   56.24024
_cell_angle_gamma  56.24024
_cell_volume       529.07687
_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 0.85238 0.85238 0.85238 1.00000
  Hf2 Hf 0.64807 0.64807 0.64807 1.00000
  Hf3 Hf 0.34746 0.34746 0.34746 1.00000
  Fe1 Fe 0.15371 0.15371 0.15371 1.00000
  P1 P 0.04138 0.46072 0.74637 1.00000
  P2 P 0.74637 0.04138 0.46072 1.00000
  P3 P 0.46072 0.74637 0.04138 1.00000
  P4 P 0.53510 0.25062 0.95360 1.00000
  P5 P 0.25062 0.95360 0.53510 1.00000
  P6 P 0.95360 0.53510 0.25062 1.00000
  Pb1 Pb 0.01540 0.01540 0.01540 1.00000
  Pb2 Pb 0.49797 0.49797 0.49797 1.00000
  O1 O 0.50023 0.70198 0.88412 1.00000
  O2 O 0.88412 0.50023 0.70198 1.00000
  O3 O 0.70308 0.06857 0.94568 1.00000
  O4 O 0.70198 0.88412 0.50023 1.00000
  O5 O 0.36820 0.25082 0.96330 1.00000
  O6 O 0.59443 0.40825 0.77207 1.00000
  O7 O 0.06857 0.94568 0.70308 1.00000
  O8 O 0.40825 0.77207 0.59443 1.00000
  O9 O 0.01182 0.62765 0.76836 1.00000
  O10 O 0.77207 0.59443 0.40825 1.00000
  O11 O 0.05364 0.28798 0.92144 1.00000
  O12 O 0.76836 0.01182 0.62765 1.00000
  O13 O 0.25082 0.96330 0.36820 1.00000
  O14 O 0.94568 0.70308 0.06857 1.00000
  O15 O 0.22392 0.42596 0.57913 1.00000
  O16 O 0.96330 0.36820 0.25082 1.00000
  O17 O 0.57913 0.22392 0.42596 1.00000
  O18 O 0.92144 0.05364 0.28798 1.00000
  O19 O 0.42596 0.57913 0.22392 1.00000
  O20 O 0.62765 0.76836 0.01182 1.00000
  O21 O 0.28358 0.11786 0.50176 1.00000
  O22 O 0.28798 0.92144 0.05364 1.00000
  O23 O 0.11786 0.50176 0.28358 1.00000
  O24 O 0.50176 0.28358 0.11786 1.00000

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