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BaN2

Alexandria ALEX

Alex-ID: agm005274263 · 空间群: Fddd (#70)

基础信息

化学式
BaN2
Alex-ID
agm005274263
元素数
2
位点数
12
空间群
Fddd (#70)
晶系
orthorhombic
体积
260.28
ų
晶胞参数 a
7.0432
Å
晶胞参数 b
6.9479
Å
晶胞参数 c
7.3389
Å
α 角
119.60
°
β 角
120.01
°
γ 角
87.55
°

组成

元素组成(原子分数)
组成信息
化学式
BaN2
Ba
4.00 · 33.3%
N
8.00 · 66.7%

能量与稳定性

凸包上方能量
1.9834
eV/atom
形成能
1.2168
eV/atom
校正后总能量
-56.7092
eV
原始总能量
-56.7092
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0314
eV
费米能级态密度
7.2807
总磁矩
16.0068
μB

其他信息

原型 ID

AB2_239_spg72

分解产物

BaN2

计算时间

2024-10-06 04:59:26

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: agm005274263).

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 agm005274263
data_agm005274263
_cell_length_a     7.04321
_cell_length_b     6.94790
_cell_length_c     7.33888
_cell_angle_alpha  119.59707
_cell_angle_beta   120.00747
_cell_angle_gamma  87.54735
_cell_volume       260.28026
_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
  Ba1 Ba 0.15040 0.78851 0.25014 1.00000
  Ba2 Ba 0.40025 0.53837 0.74986 1.00000
  Ba3 Ba 0.65074 0.29042 0.25015 1.00000
  Ba4 Ba 0.90059 0.04027 0.74985 1.00000
  N1 N 0.78527 0.42419 0.01956 1.00000
  N2 N 0.26571 0.40462 0.98044 1.00000
  N3 N 0.53705 0.67595 0.52310 1.00000
  N4 N 0.51395 0.15285 0.47690 1.00000
  N5 N 0.05003 0.19168 0.25027 1.00000
  N6 N 0.29976 0.94141 0.74973 1.00000
  N7 N 0.00094 0.63709 0.74975 1.00000
  N8 N 0.75119 0.88734 0.25025 1.00000
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