Hf(PO5)2

Alexandria ALEX

Alex-ID: agm005253229 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Hf(PO5)2

Alex-ID

agm005253229

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

441.09

Å³

晶胞参数 a

6.6380

晶胞参数 b

5.4178

晶胞参数 c

12.5424

α 角

77.92

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf(PO5)2

2.00 · 7.7%

4.00 · 15.4%

20.00 · 76.9%

能量与稳定性

凸包上方能量

0.3864

eV/atom

形成能

-2.0722

eV/atom

校正后总能量

-194.5885

原始总能量

-180.5427

电子结构

间接带隙

0.0564

直接带隙

0.0737

费米能级态密度

11.4325

总磁矩

11.9058

μB

其他信息

原型 ID

AB2C10_39_spg4

分解产物

HfP2O7 O2

计算时间

2023-05-10 19:29:45.175405

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: agm005253229).

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 agm005253229
data_agm005253229
_cell_length_a     6.63800
_cell_length_b     5.41784
_cell_length_c     12.54244
_cell_angle_alpha  77.92398
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       441.08948
_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 0.74116 0.81990 0.86994 1.00000
  Hf2 Hf 0.24116 0.18010 0.13006 1.00000
  P1 P 0.74011 0.23312 0.05664 1.00000
  P2 P 0.24011 0.76688 0.94336 1.00000
  P3 P 0.68422 0.39713 0.68487 1.00000
  P4 P 0.18422 0.60287 0.31513 1.00000
  O1 O 0.73849 0.05617 0.97499 1.00000
  O2 O 0.23849 0.94383 0.02501 1.00000
  O3 O 0.55094 0.18629 0.12915 1.00000
  O4 O 0.05094 0.81371 0.87085 1.00000
  O5 O 0.92926 0.18053 0.12879 1.00000
  O6 O 0.42926 0.81947 0.87121 1.00000
  O7 O 0.74150 0.50932 0.99312 1.00000
  O8 O 0.24150 0.49068 0.00688 1.00000
  O9 O 0.74821 0.12908 0.73703 1.00000
  O10 O 0.24821 0.87092 0.26297 1.00000
  O11 O 0.72394 0.58552 0.75694 1.00000
  O12 O 0.22394 0.41448 0.24306 1.00000
  O13 O 0.45618 0.38456 0.65091 1.00000
  O14 O 0.95618 0.61544 0.34909 1.00000
  O15 O 0.78738 0.50339 0.57185 1.00000
  O16 O 0.28738 0.49661 0.42815 1.00000
  O17 O 0.77917 0.28781 0.37287 1.00000
  O18 O 0.27917 0.71219 0.62713 1.00000
  O19 O 0.95745 0.23381 0.50810 1.00000
  O20 O 0.45745 0.76619 0.49190 1.00000

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