NaHf2(P2O7)2

Alexandria ALEX

Alex-ID: agm020028461 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaHf2(P2O7)2

Alex-ID

agm020028461

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

304.32

Å³

晶胞参数 a

5.1339

晶胞参数 b

7.1137

晶胞参数 c

8.7072

α 角

91.31

β 角

96.39

γ 角

105.33

组成

元素组成（原子分数）

组成信息

化学式

NaHf2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.1442

eV/atom

形成能

-2.9988

eV/atom

校正后总能量

-175.2550

原始总能量

-165.4230

电子结构

间接带隙

0.0553

直接带隙

0.2079

费米能级态密度

3.1891

总磁矩

1.0682

μB

其他信息

原型 ID

AB2C4D14_27_spg1

分解产物

NaHf2(PO4)3 NaPO3 HfP2O7 P

计算时间

2024-12-22 17:55:53

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: agm020028461).

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

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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 agm020028461
data_agm020028461
_cell_length_a     5.13388
_cell_length_b     7.11374
_cell_length_c     8.70716
_cell_angle_alpha  91.30570
_cell_angle_beta   96.39178
_cell_angle_gamma  105.33041
_cell_volume       304.32054
_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
  Na1 Na 0.90893 0.02681 0.95492 1.00000
  Hf1 Hf 0.49826 0.49589 0.00299 1.00000
  Hf2 Hf 0.00370 0.99720 0.49970 1.00000
  P1 P 0.99158 0.63088 0.76117 1.00000
  P2 P 0.00621 0.36781 0.24534 1.00000
  P3 P 0.63763 0.24650 0.69449 1.00000
  P4 P 0.37038 0.75089 0.30886 1.00000
  O1 O 0.23118 0.55522 0.82564 1.00000
  O2 O 0.76245 0.44067 0.18330 1.00000
  O3 O 0.79086 0.46087 0.64297 1.00000
  O4 O 0.21239 0.53679 0.36073 1.00000
  O5 O 0.82232 0.11064 0.67501 1.00000
  O6 O 0.18809 0.88606 0.33294 1.00000
  O7 O 0.82862 0.68049 0.88725 1.00000
  O8 O 0.15869 0.31678 0.11453 1.00000
  O9 O 0.37434 0.18603 0.58442 1.00000
  O10 O 0.63264 0.80954 0.42121 1.00000
  O11 O 0.08132 0.80295 0.65956 1.00000
  O12 O 0.92132 0.19690 0.34900 1.00000
  O13 O 0.59665 0.26455 0.86502 1.00000
  O14 O 0.41873 0.72963 0.14075 1.00000

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