Pb3N2

Alexandria ALEX

Alex-ID: agm005258539 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Pb3N2

Alex-ID

agm005258539

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

483.86

Å³

晶胞参数 a

3.5556

晶胞参数 b

10.8101

晶胞参数 c

12.5884

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

Pb3N2

12.00 · 60.0%

8.00 · 40.0%

能量与稳定性

凸包上方能量

0.3899

eV/atom

形成能

0.3537

eV/atom

校正后总能量

-101.0466

原始总能量

-101.0465

电子结构

间接带隙

0.0000

直接带隙

0.0045

费米能级态密度

1.4950

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3_728_spg62

分解产物

PbN2 Pb

计算时间

2023-05-08 06:16:37.127992

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: agm005258539).

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 agm005258539
data_agm005258539
_cell_length_a     3.55564
_cell_length_b     10.81008
_cell_length_c     12.58838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       483.85586
_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
  Pb1 Pb 0.75000 0.91509 0.09897 1.00000
  Pb2 Pb 0.75000 0.41509 0.40103 1.00000
  Pb3 Pb 0.25000 0.08491 0.90103 1.00000
  Pb4 Pb 0.25000 0.58491 0.59897 1.00000
  Pb5 Pb 0.75000 0.03883 0.38495 1.00000
  Pb6 Pb 0.75000 0.53883 0.11505 1.00000
  Pb7 Pb 0.25000 0.96117 0.61505 1.00000
  Pb8 Pb 0.25000 0.46117 0.88495 1.00000
  Pb9 Pb 0.75000 0.77697 0.86093 1.00000
  Pb10 Pb 0.75000 0.27697 0.63907 1.00000
  Pb11 Pb 0.25000 0.22303 0.13907 1.00000
  Pb12 Pb 0.25000 0.72303 0.36093 1.00000
  N1 N 0.75000 0.08894 0.56596 1.00000
  N2 N 0.75000 0.58894 0.93404 1.00000
  N3 N 0.25000 0.91106 0.43404 1.00000
  N4 N 0.25000 0.41106 0.06596 1.00000
  N5 N 0.75000 0.61738 0.47018 1.00000
  N6 N 0.75000 0.11738 0.02982 1.00000
  N7 N 0.25000 0.38262 0.52982 1.00000
  N8 N 0.25000 0.88262 0.97018 1.00000

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