GaPNO5

Alexandria ALEX

Alex-ID: agm005259633 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

GaPNO5

Alex-ID

agm005259633

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

190.28

Å³

晶胞参数 a

6.3785

晶胞参数 b

4.7182

晶胞参数 c

6.4226

α 角

79.88

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

GaPNO5

2.00 · 12.5%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.3529

eV/atom

形成能

-1.7477

eV/atom

校正后总能量

-110.3294

原始总能量

-103.3065

电子结构

间接带隙

0.8860

直接带隙

1.2319

费米能级态密度

-0.0168

总磁矩

2.0000

μB

其他信息

原型 ID

ABCD5_181_spg11

分解产物

N2O GaPO4 NO2

计算时间

2023-05-07 08:04:52.069197

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: agm005259633).

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 agm005259633
data_agm005259633
_cell_length_a     6.37848
_cell_length_b     4.71819
_cell_length_c     6.42262
_cell_angle_alpha  79.87741
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.27920
_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
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.58321 0.76279 1.00000
  P2 P 0.75000 0.41679 0.23721 1.00000
  N1 N 0.75000 0.13021 0.60986 1.00000
  N2 N 0.25000 0.86979 0.39014 1.00000
  O1 O 0.25000 0.25399 0.85652 1.00000
  O2 O 0.75000 0.74601 0.14348 1.00000
  O3 O 0.45060 0.72885 0.81895 1.00000
  O4 O 0.95060 0.27115 0.18105 1.00000
  O5 O 0.54940 0.27115 0.18105 1.00000
  O6 O 0.04940 0.72885 0.81895 1.00000
  O7 O 0.25000 0.57737 0.51146 1.00000
  O8 O 0.75000 0.42263 0.48854 1.00000
  O9 O 0.75000 0.17005 0.81294 1.00000
  O10 O 0.25000 0.82995 0.18706 1.00000

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