Hf3VIn2(PO4)6

Alexandria ALEX

Alex-ID: agm010951549 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Hf3VIn2(PO4)6

Alex-ID

agm010951549

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

524.22

Å³

晶胞参数 a

9.4673

晶胞参数 b

9.4673

晶胞参数 c

9.4673

α 角

54.58

β 角

54.58

γ 角

54.58

组成

元素组成（原子分数）

组成信息

化学式

Hf3VIn2(PO4)6

3.00 · 8.3%

1.00 · 2.8%

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0295

eV/atom

形成能

-2.9679

eV/atom

校正后总能量

-302.8191

原始总能量

-284.2821

电子结构

间接带隙

0.9573

直接带隙

0.9670

费米能级态密度

-0.1061

总磁矩

0.9366

μB

其他信息

原型 ID

AB2C3D6E24_15_spg146

分解产物

VPO4 InPO4 Hf2In(PO4)3

计算时间

2025-01-30 11:40:42

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: agm010951549).

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 agm010951549
data_agm010951549
_cell_length_a     9.46731
_cell_length_b     9.46731
_cell_length_c     9.46731
_cell_angle_alpha  54.57988
_cell_angle_beta   54.57988
_cell_angle_gamma  54.57988
_cell_volume       524.22345
_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 0.84974 0.84974 0.84974 1.00000
  Hf2 Hf 0.65013 0.65013 0.65013 1.00000
  Hf3 Hf 0.34993 0.34993 0.34993 1.00000
  V1 V 0.15215 0.15215 0.15215 1.00000
  In1 In 0.00832 0.00832 0.00832 1.00000
  In2 In 0.50014 0.50014 0.50014 1.00000
  P1 P 0.52476 0.25155 0.96609 1.00000
  P2 P 0.25155 0.96609 0.52476 1.00000
  P3 P 0.03292 0.45691 0.76058 1.00000
  P4 P 0.76058 0.03292 0.45691 1.00000
  P5 P 0.45691 0.76058 0.03292 1.00000
  P6 P 0.96609 0.52476 0.25155 1.00000
  O1 O 0.48221 0.75886 0.85687 1.00000
  O2 O 0.85687 0.48221 0.75886 1.00000
  O3 O 0.69291 0.07939 0.92344 1.00000
  O4 O 0.75886 0.85687 0.48221 1.00000
  O5 O 0.34924 0.24903 0.98917 1.00000
  O6 O 0.55454 0.43219 0.80149 1.00000
  O7 O 0.07939 0.92344 0.69291 1.00000
  O8 O 0.43219 0.80149 0.55454 1.00000
  O9 O 0.01210 0.63367 0.75417 1.00000
  O10 O 0.80149 0.55454 0.43219 1.00000
  O11 O 0.06497 0.29116 0.94045 1.00000
  O12 O 0.75417 0.01210 0.63367 1.00000
  O13 O 0.24903 0.98917 0.34924 1.00000
  O14 O 0.92344 0.69291 0.07939 1.00000
  O15 O 0.20098 0.41343 0.58693 1.00000
  O16 O 0.98917 0.34924 0.24903 1.00000
  O17 O 0.58693 0.20098 0.41343 1.00000
  O18 O 0.94045 0.06497 0.29116 1.00000
  O19 O 0.41343 0.58693 0.20098 1.00000
  O20 O 0.63367 0.75417 0.01210 1.00000
  O21 O 0.24837 0.13997 0.50634 1.00000
  O22 O 0.29116 0.94045 0.06497 1.00000
  O23 O 0.13997 0.50634 0.24837 1.00000
  O24 O 0.50634 0.24837 0.13997 1.00000

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