K2HfNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011233736 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K2HfNi(P2O7)2

Alex-ID

agm011233736

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

292.00

Å³

晶胞参数 a

6.5996

晶胞参数 b

6.6879

晶胞参数 c

7.4078

α 角

115.71

β 角

86.88

γ 角

97.61

组成

元素组成（原子分数）

组成信息

化学式

K2HfNi(P2O7)2

2.00 · 9.1%

1.00 · 4.5%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0646

eV/atom

形成能

-2.7293

eV/atom

校正后总能量

-169.0396

原始总能量

-157.0436

电子结构

间接带隙

3.8052

直接带隙

3.8142

费米能级态密度

0.0000

总磁矩

1.9048

μB

其他信息

原型 ID

ABC2D4E14_3_spg1

分解产物

KNi(PO3)3 KPO3 K2Ni4P4O15 KHf2(PO4)3

计算时间

2024-04-08 20:20:34

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: agm011233736).

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 agm011233736
data_agm011233736
_cell_length_a     6.59963
_cell_length_b     6.68786
_cell_length_c     7.40776
_cell_angle_alpha  115.70895
_cell_angle_beta   86.87642
_cell_angle_gamma  97.61247
_cell_volume       291.99523
_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
  K1 K 0.85138 0.22193 0.65768 1.00000
  K2 K 0.43190 0.55067 0.88424 1.00000
  Hf1 Hf 0.99497 0.96180 0.98810 1.00000
  Ni1 Ni 0.30210 0.79955 0.53961 1.00000
  P1 P 0.77306 0.68882 0.53883 1.00000
  P2 P 0.02508 0.54937 0.14715 1.00000
  P3 P 0.51094 0.10236 0.03151 1.00000
  P4 P 0.27053 0.23021 0.41898 1.00000
  O1 O 0.46021 0.19291 0.26577 1.00000
  O2 O 0.70471 0.50443 0.59711 1.00000
  O3 O 0.22966 0.65767 0.24841 1.00000
  O4 O 0.68250 0.95250 0.00942 1.00000
  O5 O 0.30078 0.12155 0.55671 1.00000
  O6 O 0.31224 0.94960 0.91812 1.00000
  O7 O 0.97309 0.65449 0.00625 1.00000
  O8 O 0.07902 0.10725 0.28050 1.00000
  O9 O 0.84815 0.58654 0.30695 1.00000
  O10 O 0.97208 0.83796 0.66522 1.00000
  O11 O 0.57953 0.28441 0.97174 1.00000
  O12 O 0.25266 0.47837 0.53521 1.00000
  O13 O 0.61313 0.83732 0.54665 1.00000
  O14 O 0.02018 0.29349 0.01896 1.00000

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