K2Hg3(P2O7)2

Alexandria ALEX

Alex-ID: agm009398243 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2Hg3(P2O7)2

Alex-ID

agm009398243

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

378.00

Å³

晶胞参数 a

5.9427

晶胞参数 b

7.6122

晶胞参数 c

9.7197

α 角

68.18

β 角

74.10

γ 角

69.95

组成

元素组成（原子分数）

组成信息

化学式

K2Hg3(P2O7)2

2.00 · 8.7%

3.00 · 13.0%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0038

eV/atom

形成能

-2.1780

eV/atom

校正后总能量

-144.4345

原始总能量

-134.6024

电子结构

间接带隙

1.9490

直接带隙

1.9955

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4D14_1_spg2

分解产物

Hg3(PO4)2 KPO3

计算时间

2024-05-10 10:35:43.958265

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: agm009398243).

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 agm009398243
data_agm009398243
_cell_length_a     5.94266
_cell_length_b     7.61219
_cell_length_c     9.71970
_cell_angle_alpha  68.18141
_cell_angle_beta   74.10002
_cell_angle_gamma  69.95172
_cell_volume       378.00251
_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 0.61317 0.07795 0.66162 1.00000
  K2 K 0.38683 0.92205 0.33838 1.00000
  Hg1 Hg 0.17897 0.45697 0.24670 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.82103 0.54303 0.75330 1.00000
  P1 P 0.20696 0.76900 0.73339 1.00000
  P2 P 0.63224 0.65454 0.09203 1.00000
  P3 P 0.36776 0.34546 0.90797 1.00000
  P4 P 0.79304 0.23100 0.26661 1.00000
  O1 O 0.24099 0.58151 0.88408 1.00000
  O2 O 0.54935 0.21235 0.36326 1.00000
  O3 O 0.62872 0.74492 0.92533 1.00000
  O4 O 0.93679 0.05253 0.20902 1.00000
  O5 O 0.95056 0.26020 0.35714 1.00000
  O6 O 0.04944 0.73980 0.64286 1.00000
  O7 O 0.37128 0.25508 0.07467 1.00000
  O8 O 0.45065 0.78765 0.63674 1.00000
  O9 O 0.63043 0.32544 0.81190 1.00000
  O10 O 0.77880 0.72615 0.15762 1.00000
  O11 O 0.22120 0.27385 0.84238 1.00000
  O12 O 0.36957 0.67456 0.18810 1.00000
  O13 O 0.06321 0.94747 0.79098 1.00000
  O14 O 0.75901 0.41849 0.11592 1.00000

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