SrHf4N6

Alexandria ALEX

Alex-ID: agm006088041 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

SrHf4N6

Alex-ID

agm006088041

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

290.36

Å³

晶胞参数 a

3.2151

晶胞参数 b

5.5896

晶胞参数 c

16.8696

α 角

90.00

β 角

90.00

γ 角

106.71

组成

元素组成（原子分数）

组成信息

化学式

SrHf4N6

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8176

eV/atom

校正后总能量

-218.4231

原始总能量

-218.4231

电子结构

间接带隙

0.5736

直接带隙

0.5736

费米能级态密度

-0.1116

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_331_spg63

分解产物

SrHf4N6

计算时间

2023-10-07 04:36:11

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: agm006088041).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006088041
data_agm006088041
_cell_length_a     3.21514
_cell_length_b     5.58964
_cell_length_c     16.86956
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  106.71418
_cell_volume       290.36220
_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 0.65169 0.30339 0.25000 1.00000
  Sr2 Sr 0.34831 0.69661 0.75000 1.00000
  Hf1 Hf 0.86860 0.73720 0.54675 1.00000
  Hf2 Hf 0.39753 0.79507 0.13828 1.00000
  Hf3 Hf 0.13140 0.26280 0.45325 1.00000
  Hf4 Hf 0.60247 0.20493 0.86172 1.00000
  Hf5 Hf 0.86860 0.73720 0.95325 1.00000
  Hf6 Hf 0.13140 0.26280 0.04675 1.00000
  Hf7 Hf 0.60247 0.20493 0.63828 1.00000
  Hf8 Hf 0.39753 0.79507 0.36172 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
  N3 N 0.02553 0.05106 0.35095 1.00000
  N4 N 0.97447 0.94894 0.64905 1.00000
  N5 N 0.97447 0.94894 0.85095 1.00000
  N6 N 0.02553 0.05106 0.14905 1.00000
  N7 N 0.76450 0.52901 0.42121 1.00000
  N8 N 0.23550 0.47099 0.57879 1.00000
  N9 N 0.23550 0.47099 0.92121 1.00000
  N10 N 0.76450 0.52901 0.07879 1.00000
  N11 N 0.33006 0.66011 0.25000 1.00000
  N12 N 0.66994 0.33989 0.75000 1.00000

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