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SrZrGe4N7

Alexandria ALEX

Alex-ID: agm022083752 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
SrZrGe4N7
Alex-ID
agm022083752
元素数
4
位点数
26
空间群
P6_3mc (#186)
晶系
hexagonal
体积
345.86
ų
晶胞参数 a
6.2881
Å
晶胞参数 b
6.2881
Å
晶胞参数 c
10.1005
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
SrZrGe4N7
Sr
2.00 · 7.7%
Zr
2.00 · 7.7%
Ge
8.00 · 30.8%
N
14.00 · 53.8%

能量与稳定性

凸包上方能量
0.0563
eV/atom
形成能
-0.6374
eV/atom
校正后总能量
-185.3212
eV
原始总能量
-185.3212
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.4009
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D7_12_spg186

分解产物

Sr2Ge5N8 Zr3N4 Ge Ge3N4

计算时间

2025-02-05 18:17:38

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: agm022083752).

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 agm022083752
data_agm022083752
_cell_length_a     6.28806
_cell_length_b     6.28806
_cell_length_c     10.10048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       345.86495
_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 0.33333 0.66667 0.37674 1.00000
  Sr2 Sr 0.66667 0.33333 0.87674 1.00000
  Zr1 Zr 0.33333 0.66667 0.74524 1.00000
  Zr2 Zr 0.66667 0.33333 0.24524 1.00000
  Ge1 Ge 0.00000 0.00000 0.30616 1.00000
  Ge2 Ge 0.00000 0.00000 0.80616 1.00000
  Ge3 Ge 0.17439 0.34877 0.04813 1.00000
  Ge4 Ge 0.65123 0.82561 0.04813 1.00000
  Ge5 Ge 0.17439 0.82561 0.04813 1.00000
  Ge6 Ge 0.82561 0.65123 0.54813 1.00000
  Ge7 Ge 0.34877 0.17439 0.54813 1.00000
  Ge8 Ge 0.82561 0.17439 0.54813 1.00000
  N1 N 0.00199 0.50100 0.10588 1.00000
  N2 N 0.49900 0.50100 0.10588 1.00000
  N3 N 0.49900 0.99801 0.10588 1.00000
  N4 N 0.99801 0.49900 0.60588 1.00000
  N5 N 0.50100 0.49900 0.60588 1.00000
  N6 N 0.50100 0.00199 0.60588 1.00000
  N7 N 0.83720 0.67440 0.36285 1.00000
  N8 N 0.32560 0.16280 0.36285 1.00000
  N9 N 0.83720 0.16280 0.36285 1.00000
  N10 N 0.16280 0.32560 0.86285 1.00000
  N11 N 0.67440 0.83720 0.86285 1.00000
  N12 N 0.16280 0.83720 0.86285 1.00000
  N13 N 0.00000 0.00000 0.11400 1.00000
  N14 N 0.00000 0.00000 0.61400 1.00000
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