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Sr3CaN2

Alexandria ALEX

Alex-ID: agm005692575 · 空间群: C2/m (#12)

基础信息

化学式
Sr3CaN2
Alex-ID
agm005692575
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
342.74
ų
晶胞参数 a
3.7988
Å
晶胞参数 b
8.9190
Å
晶胞参数 c
10.5465
Å
α 角
91.29
°
β 角
79.62
°
γ 角
77.70
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3CaN2
Sr
6.00 · 50.0%
Ca
2.00 · 16.7%
N
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-0.7175
eV/atom
校正后总能量
-54.5615
eV
原始总能量
-54.5615
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0181
eV
费米能级态密度
3.8433
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_993_spg12

分解产物

Ca2N Sr2N

计算时间

2023-08-23 15:29:06.256706

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: agm005692575).

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 agm005692575
data_agm005692575
_cell_length_a     3.79882
_cell_length_b     8.91898
_cell_length_c     10.54647
_cell_angle_alpha  91.29274
_cell_angle_beta   79.62446
_cell_angle_gamma  77.70396
_cell_volume       342.73508
_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 0.06101 0.08678 0.79121 1.00000
  Sr2 Sr 0.93899 0.91322 0.20879 1.00000
  Sr3 Sr 0.69334 0.65849 0.95482 1.00000
  Sr4 Sr 0.30666 0.34151 0.04518 1.00000
  Sr5 Sr 0.81426 0.83420 0.53728 1.00000
  Sr6 Sr 0.18574 0.16580 0.46272 1.00000
  Ca1 Ca 0.44292 0.39256 0.72159 1.00000
  Ca2 Ca 0.55708 0.60744 0.27841 1.00000
  N1 N 0.87717 0.37395 0.87171 1.00000
  N2 N 0.12283 0.62605 0.12829 1.00000
  N3 N 0.62188 0.12916 0.62709 1.00000
  N4 N 0.37812 0.87084 0.37291 1.00000
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