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Sr2SnGeN

Alexandria ALEX

Alex-ID: agm005000583 · 空间群: P2_1/m (#11)

基础信息

化学式
Sr2SnGeN
Alex-ID
agm005000583
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
259.54
ų
晶胞参数 a
4.2205
Å
晶胞参数 b
6.9747
Å
晶胞参数 c
9.4180
Å
α 角
110.58
°
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
Sr2SnGeN
Sr
4.00 · 40.0%
Sn
2.00 · 20.0%
Ge
2.00 · 20.0%
N
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0412
eV/atom
形成能
-0.6606
eV/atom
校正后总能量
-46.5097
eV
原始总能量
-46.5097
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0337
eV
费米能级态密度
2.6827
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1602_spg11

分解产物

Sr3(GeN)2 SrGe2 Sr3Sn5 SrGeN2

计算时间

2022-07-04 18:38:29.326587

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: agm005000583).

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 agm005000583
data_agm005000583
_cell_length_a     4.22049
_cell_length_b     6.97471
_cell_length_c     9.41798
_cell_angle_alpha  110.58198
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.53819
_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 0.75000 0.77934 0.63975 1.00000
  Sr2 Sr 0.75000 0.79788 0.03683 1.00000
  Sr3 Sr 0.25000 0.22066 0.36025 1.00000
  Sr4 Sr 0.25000 0.20212 0.96317 1.00000
  Sn1 Sn 0.25000 0.71013 0.32431 1.00000
  Sn2 Sn 0.75000 0.28987 0.67569 1.00000
  Ge1 Ge 0.25000 0.53714 0.79085 1.00000
  Ge2 Ge 0.75000 0.46286 0.20915 1.00000
  N1 N 0.25000 0.82203 0.83370 1.00000
  N2 N 0.75000 0.17797 0.16630 1.00000
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