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Sr2La3NbN6

Alexandria ALEX

Alex-ID: agm004650940 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sr2La3NbN6
Alex-ID
agm004650940
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
202.69
ų
晶胞参数 a
6.3793
Å
晶胞参数 b
6.3793
Å
晶胞参数 c
6.1360
Å
α 角
99.53
°
β 角
99.53
°
γ 角
120.55
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2La3NbN6
Sr
2.00 · 16.7%
La
3.00 · 25.0%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1249
eV/atom
形成能
-1.2529
eV/atom
校正后总能量
-90.9810
eV
原始总能量
-90.9810
eV

电子结构

间接带隙
0.4463
eV
直接带隙
0.5308
eV
费米能级态密度
-0.1004
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

LaN Sr2NbN3

计算时间

2022-06-28 08:06:54.195184

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: agm004650940).

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 agm004650940
data_agm004650940
_cell_length_a     6.37927
_cell_length_b     6.37927
_cell_length_c     6.13604
_cell_angle_alpha  99.53460
_cell_angle_beta   99.53460
_cell_angle_gamma  120.55027
_cell_volume       202.68893
_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 0.33213 0.66787 0.00000 1.00000
  Sr2 Sr 0.66787 0.33213 0.00000 1.00000
  La1 La 0.15893 0.84107 0.50000 1.00000
  La2 La 0.84107 0.15893 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.92284 0.64780 0.76939 1.00000
  N2 N 0.79084 0.79084 0.24530 1.00000
  N3 N 0.07716 0.35220 0.23061 1.00000
  N4 N 0.64780 0.92284 0.76939 1.00000
  N5 N 0.20916 0.20916 0.75470 1.00000
  N6 N 0.35220 0.07716 0.23061 1.00000
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