导航

HEAS Data Platform · 材料科学计算数据库

PbBrN2

Alexandria ALEX

Alex-ID: agm005709583 · 空间群: Pmm2 (#25)

基础信息

化学式
PbBrN2
Alex-ID
agm005709583
元素数
3
位点数
4
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
131.63
ų
晶胞参数 a
6.2380
Å
晶胞参数 b
5.1376
Å
晶胞参数 c
9.4530
Å
α 角
57.66
°
β 角
49.11
°
γ 角
35.08
°

组成

元素组成(原子分数)
组成信息
化学式
PbBrN2
Pb
1.00 · 25.0%
Br
1.00 · 25.0%
N
2.00 · 50.0%

能量与稳定性

凸包上方能量
0.1785
eV/atom
形成能
-0.2805
eV/atom
校正后总能量
-22.4084
eV
原始总能量
-22.4084
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.8293
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9292_spg25

分解产物

Pb(BrN)2 PbN2

计算时间

2023-07-13 03:57:43.498647

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: agm005709583).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005709583
data_agm005709583
_cell_length_a     6.23798
_cell_length_b     5.13760
_cell_length_c     9.45303
_cell_angle_alpha  57.65779
_cell_angle_beta   49.10829
_cell_angle_gamma  35.08197
_cell_volume       131.62656
_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 0.30846 0.84954 0.18438 1.00000
  Br1 Br 0.80204 0.85606 0.18443 1.00000
  N1 N 0.79374 0.25219 0.68488 1.00000
  N2 N 0.79473 0.46821 0.68504 1.00000
获取直接链接