N2

Alexandria ALEX

Alex-ID: agm004462529 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Alex-ID

agm004462529

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

237.08

Å³

晶胞参数 a

4.8734

晶胞参数 b

7.0843

晶胞参数 c

6.8670

α 角

90.00

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

16.00 · 100.0%

能量与稳定性

凸包上方能量

1.0655

eV/atom

形成能

1.0655

eV/atom

校正后总能量

-127.2396

原始总能量

-116.1582

电子结构

间接带隙

1.0066

直接带隙

1.0066

费米能级态密度

-0.0804

总磁矩

0.0000

μB

其他信息

原型 ID

A_555_spg62

分解产物

计算时间

2022-05-30 10:25:28.597475

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: agm004462529).

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

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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 agm004462529
data_agm004462529
_cell_length_a     4.87337
_cell_length_b     7.08434
_cell_length_c     6.86701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.08116
_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
  N1 N 0.45641 0.57693 0.96725 1.00000
  N2 N 0.95641 0.92307 0.53275 1.00000
  N3 N 0.54359 0.07693 0.03275 1.00000
  N4 N 0.04359 0.42307 0.46725 1.00000
  N5 N 0.54359 0.42307 0.03275 1.00000
  N6 N 0.04359 0.07693 0.46725 1.00000
  N7 N 0.45641 0.92307 0.96725 1.00000
  N8 N 0.95641 0.57693 0.53275 1.00000
  N9 N 0.74943 0.33955 0.93392 1.00000
  N10 N 0.24943 0.16045 0.56608 1.00000
  N11 N 0.25057 0.83955 0.06608 1.00000
  N12 N 0.75057 0.66045 0.43392 1.00000
  N13 N 0.25057 0.66045 0.06608 1.00000
  N14 N 0.75057 0.83955 0.43392 1.00000
  N15 N 0.74943 0.16045 0.93392 1.00000
  N16 N 0.24943 0.33955 0.56608 1.00000

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