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Ba2HN2

Alexandria ALEX

Alex-ID: agm005874074 · 空间群: C2/c (#15)

基础信息

化学式
Ba2HN2
Alex-ID
agm005874074
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
215.47
ų
晶胞参数 a
4.3227
Å
晶胞参数 b
7.1909
Å
晶胞参数 c
7.4438
Å
α 角
102.72
°
β 角
106.88
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2HN2
Ba
4.00 · 40.0%
H
2.00 · 20.0%
N
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0212
eV/atom
形成能
-0.6913
eV/atom
校正后总能量
-52.8931
eV
原始总能量
-52.8931
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
4.9524
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_1472_spg15

分解产物

BaHN Ba2N BaN2

计算时间

2023-07-10 11:56:39.825155

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: agm005874074).

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 agm005874074
data_agm005874074
_cell_length_a     4.32268
_cell_length_b     7.19090
_cell_length_c     7.44383
_cell_angle_alpha  102.72364
_cell_angle_beta   106.87910
_cell_angle_gamma  90.00000
_cell_volume       215.47077
_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 0.83707 0.14103 0.26353 1.00000
  Ba2 Ba 0.42646 0.64103 0.26353 1.00000
  Ba3 Ba 0.16293 0.85897 0.73647 1.00000
  Ba4 Ba 0.57354 0.35897 0.73647 1.00000
  H1 H 0.76204 0.75000 0.00000 1.00000
  H2 H 0.23796 0.25000 0.00000 1.00000
  N1 N 0.92381 0.47586 0.55427 1.00000
  N2 N 0.36955 0.02414 0.44573 1.00000
  N3 N 0.07619 0.52414 0.44573 1.00000
  N4 N 0.63045 0.97586 0.55427 1.00000
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