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Na5BeHN2

Alexandria ALEX

Alex-ID: agm007139863 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Na5BeHN2
Alex-ID
agm007139863
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
171.05
ų
晶胞参数 a
4.6958
Å
晶胞参数 b
4.6958
Å
晶胞参数 c
7.7570
Å
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
Na5BeHN2
Na
5.00 · 55.6%
Be
1.00 · 11.1%
H
1.00 · 11.1%
N
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1883
eV/atom
形成能
-0.2053
eV/atom
校正后总能量
-31.3139
eV
原始总能量
-31.3139
eV

电子结构

间接带隙
0.7496
eV
直接带隙
0.8140
eV
费米能级态密度
-0.1721
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2D5_212_spg123

分解产物

NaH2N NaN3 Na Be3N2

计算时间

2024-01-28 18:46:13.697999

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: agm007139863).

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 agm007139863
data_agm007139863
_cell_length_a     4.69584
_cell_length_b     4.69584
_cell_length_c     7.75702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.04944
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.76708 1.00000
  Na3 Na 0.50000 0.00000 0.23292 1.00000
  Na4 Na 0.00000 0.50000 0.23292 1.00000
  Na5 Na 0.50000 0.00000 0.76708 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.19918 1.00000
  N2 N 0.00000 0.00000 0.80082 1.00000
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