KLiZnP2O7

Alexandria ALEX

Alex-ID: agm010899706 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

KLiZnP2O7

Alex-ID

agm010899706

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

335.86

Å³

晶胞参数 a

7.4062

晶胞参数 b

7.4062

晶胞参数 c

6.8185

α 角

90.00

β 角

90.00

γ 角

116.11

组成

元素组成（原子分数）

组成信息

化学式

KLiZnP2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.6179

eV/atom

校正后总能量

-162.4726

原始总能量

-152.6405

电子结构

间接带隙

4.3047

直接带隙

4.3306

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E7_36_spg20

分解产物

KLiZnP2O7

计算时间

2024-08-25 00:07:45.232852

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: agm010899706).

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 agm010899706
data_agm010899706
_cell_length_a     7.40623
_cell_length_b     7.40623
_cell_length_c     6.81850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.10534
_cell_volume       335.85652
_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 0.74908 0.74908 0.50000 1.00000
  K2 K 0.25092 0.25092 0.00000 1.00000
  Li1 Li 0.27435 0.72565 0.75000 1.00000
  Li2 Li 0.72565 0.27435 0.25000 1.00000
  Zn1 Zn 0.72792 0.27208 0.75000 1.00000
  Zn2 Zn 0.27208 0.72792 0.25000 1.00000
  P1 P 0.32856 0.09026 0.49410 1.00000
  P2 P 0.09026 0.32856 0.50590 1.00000
  P3 P 0.90974 0.67144 0.00590 1.00000
  P4 P 0.67144 0.90974 0.99410 1.00000
  O1 O 0.43948 0.17983 0.68675 1.00000
  O2 O 0.18222 0.44220 0.69168 1.00000
  O3 O 0.12213 0.12213 0.50000 1.00000
  O4 O 0.24048 0.85661 0.49654 1.00000
  O5 O 0.85661 0.24048 0.50346 1.00000
  O6 O 0.44220 0.18222 0.30832 1.00000
  O7 O 0.17983 0.43948 0.31325 1.00000
  O8 O 0.81778 0.55780 0.19168 1.00000
  O9 O 0.56052 0.82017 0.18675 1.00000
  O10 O 0.14339 0.75952 0.00346 1.00000
  O11 O 0.87787 0.87787 0.00000 1.00000
  O12 O 0.75952 0.14339 0.99654 1.00000
  O13 O 0.82017 0.56052 0.81325 1.00000
  O14 O 0.55780 0.81778 0.80832 1.00000

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