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Sr2Zn

Alexandria ALEX

Alex-ID: agm003201467 · 空间群: C2/m (#12)

基础信息

化学式
Sr2Zn
Alex-ID
agm003201467
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
238.26
ų
晶胞参数 a
7.5845
Å
晶胞参数 b
7.5845
Å
晶胞参数 c
9.5351
Å
α 角
54.72
°
β 角
54.72
°
γ 角
32.97
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Zn
Sr
4.00 · 66.7%
Zn
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0139
eV/atom
形成能
-0.1190
eV/atom
校正后总能量
-10.0285
eV
原始总能量
-10.0285
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0153
eV
费米能级态密度
5.4960
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_67_spg12

分解产物

Sr2Zn

计算时间

2021-12-03 06:08:53.364431

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: agm003201467).

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 agm003201467
data_agm003201467
_cell_length_a     7.58447
_cell_length_b     7.58447
_cell_length_c     9.53510
_cell_angle_alpha  54.71741
_cell_angle_beta   54.71741
_cell_angle_gamma  32.97006
_cell_volume       238.26270
_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 0.05790 0.05790 0.92398 1.00000
  Sr2 Sr 0.29753 0.29753 0.38790 1.00000
  Sr3 Sr 0.64691 0.64691 0.22321 1.00000
  Sr4 Sr 0.88654 0.88654 0.68713 1.00000
  Zn1 Zn 0.58020 0.58020 0.63998 1.00000
  Zn2 Zn 0.36424 0.36424 0.97113 1.00000
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