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Sr4H3N2

Alexandria ALEX

Alex-ID: agm005674470 · 空间群: C2/m (#12)

基础信息

化学式
Sr4H3N2
Alex-ID
agm005674470
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
160.83
ų
晶胞参数 a
3.5958
Å
晶胞参数 b
6.6856
Å
晶胞参数 c
6.9503
Å
α 角
91.92
°
β 角
90.00
°
γ 角
105.60
°

组成

元素组成(原子分数)
组成信息
化学式
Sr4H3N2
Sr
4.00 · 44.4%
H
3.00 · 33.3%
N
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1932
eV/atom
形成能
-0.5509
eV/atom
校正后总能量
-37.3406
eV
原始总能量
-37.3406
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
4.2474
总磁矩
1.0255
μB

其他信息

原型 ID

A2B3C4_960_spg12

分解产物

Sr2HN SrHN SrH2

计算时间

2023-06-27 04:19:35.949183

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: agm005674470).

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 agm005674470
data_agm005674470
_cell_length_a     3.59582
_cell_length_b     6.68559
_cell_length_c     6.95033
_cell_angle_alpha  91.92096
_cell_angle_beta   90.00000
_cell_angle_gamma  105.60020
_cell_volume       160.83482
_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
  Sr1 Sr 0.63697 0.27394 0.07344 1.00000
  Sr2 Sr 0.13146 0.26293 0.57016 1.00000
  Sr3 Sr 0.86854 0.73707 0.42984 1.00000
  Sr4 Sr 0.36303 0.72606 0.92656 1.00000
  H1 H 0.48459 0.96917 0.66358 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  H3 H 0.51541 0.03083 0.33642 1.00000
  N1 N 0.25200 0.50401 0.25299 1.00000
  N2 N 0.74800 0.49599 0.74701 1.00000
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