ZnPNO4

Alexandria ALEX

Alex-ID: agm005241685 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

ZnPNO4

Alex-ID

agm005241685

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

428.79

Å³

晶胞参数 a

5.4085

晶胞参数 b

8.3018

晶胞参数 c

9.5597

α 角

87.39

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

ZnPNO4

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.3523

eV/atom

形成能

-1.6516

eV/atom

校正后总能量

-184.1374

原始总能量

-172.9008

电子结构

间接带隙

0.9576

直接带隙

0.9779

费米能级态密度

-0.1693

总磁矩

4.1517

μB

其他信息

原型 ID

ABCD4_1026_spg4

分解产物

Zn2P2O7 N2O

计算时间

2023-05-12 03:37:07.432850

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: agm005241685).

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 agm005241685
data_agm005241685
_cell_length_a     5.40854
_cell_length_b     8.30184
_cell_length_c     9.55969
_cell_angle_alpha  87.38635
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.79148
_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
  Zn1 Zn 0.25577 0.78666 0.09861 1.00000
  Zn2 Zn 0.75577 0.21334 0.90139 1.00000
  Zn3 Zn 0.11234 0.18794 0.41477 1.00000
  Zn4 Zn 0.61234 0.81206 0.58523 1.00000
  P1 P 0.11552 0.77717 0.41291 1.00000
  P2 P 0.61552 0.22283 0.58709 1.00000
  P3 P 0.26127 0.22892 0.08368 1.00000
  P4 P 0.76127 0.77108 0.91632 1.00000
  N1 N 0.25637 0.02624 0.09698 1.00000
  N2 N 0.75637 0.97376 0.90302 1.00000
  N3 N 0.68060 0.50482 0.35079 1.00000
  N4 N 0.18060 0.49518 0.64921 1.00000
  O1 O 0.03127 0.72682 0.94759 1.00000
  O2 O 0.53127 0.27318 0.05241 1.00000
  O3 O 0.18990 0.68726 0.28109 1.00000
  O4 O 0.68990 0.31274 0.71891 1.00000
  O5 O 0.76733 0.50033 0.24465 1.00000
  O6 O 0.26733 0.49967 0.75535 1.00000
  O7 O 0.09031 0.27344 0.96040 1.00000
  O8 O 0.59031 0.72656 0.03960 1.00000
  O9 O 0.17482 0.28581 0.22431 1.00000
  O10 O 0.67482 0.71419 0.77569 1.00000
  O11 O 0.14001 0.95968 0.38730 1.00000
  O12 O 0.64001 0.04032 0.61270 1.00000
  O13 O 0.84614 0.72482 0.45198 1.00000
  O14 O 0.34614 0.27518 0.54802 1.00000
  O15 O 0.78734 0.27854 0.46111 1.00000
  O16 O 0.28734 0.72146 0.53889 1.00000

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