导航

HEAS Data Platform · 材料科学计算数据库

KZn2P2O7

Alexandria ALEX

Alex-ID: agm004589539 · 空间群: R32 (#155)

基础信息

化学式
KZn2P2O7
Alex-ID
agm004589539
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
196.68
ų
晶胞参数 a
5.4304
Å
晶胞参数 b
5.4304
Å
晶胞参数 c
8.3151
Å
α 角
70.94
°
β 角
70.94
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
KZn2P2O7
K
1.00 · 8.3%
Zn
2.00 · 16.7%
P
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1807
eV/atom
形成能
-2.2605
eV/atom
校正后总能量
-76.3117
eV
原始总能量
-71.3957
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.1677
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_12_spg155

分解产物

KZn4(PO4)3 K2ZnP2O7 K2Zn3(P2O7)2 ZnP2

计算时间

2022-06-26 02:48:30.012899

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: agm004589539).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004589539
data_agm004589539
_cell_length_a     5.43041
_cell_length_b     5.43041
_cell_length_c     8.31509
_cell_angle_alpha  70.94115
_cell_angle_beta   70.94115
_cell_angle_gamma  60.00000
_cell_volume       196.68131
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.72360 0.72360 0.82919 1.00000
  Zn2 Zn 0.27640 0.27640 0.17081 1.00000
  P1 P 0.93080 0.93080 0.20760 1.00000
  P2 P 0.06920 0.06920 0.79240 1.00000
  O1 O 0.15308 0.96212 0.26546 1.00000
  O2 O 0.61934 0.15308 0.26546 1.00000
  O3 O 0.96212 0.61934 0.26546 1.00000
  O4 O 0.38066 0.03788 0.73454 1.00000
  O5 O 0.84692 0.38066 0.73454 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.03788 0.84692 0.73454 1.00000
获取直接链接