导航

HEAS Data Platform · 材料科学计算数据库

Sr3Zn

Alexandria ALEX

Alex-ID: agm003220730 · 空间群: Pnma (#62)

基础信息

化学式
Sr3Zn
Alex-ID
agm003220730
元素数
2
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
694.27
ų
晶胞参数 a
7.4294
Å
晶胞参数 b
8.4633
Å
晶胞参数 c
11.0417
Å
α 角
90.00
°
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
Sr3Zn
Sr
12.00 · 75.0%
Zn
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0187
eV/atom
形成能
-0.0810
eV/atom
校正后总能量
-26.6826
eV
原始总能量
-26.6826
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
20.1396
总磁矩
0.0004
μB

其他信息

原型 ID

AB3_39_spg62

分解产物

Sr2Zn Sr

计算时间

2021-12-06 23:33:24.110880

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: agm003220730).

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 agm003220730
data_agm003220730
_cell_length_a     7.42943
_cell_length_b     8.46329
_cell_length_c     11.04168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       694.27307
_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 0.14632 0.03591 0.75000 1.00000
  Sr2 Sr 0.64632 0.46409 0.25000 1.00000
  Sr3 Sr 0.35368 0.53591 0.75000 1.00000
  Sr4 Sr 0.85368 0.96409 0.25000 1.00000
  Sr5 Sr 0.66228 0.17774 0.93451 1.00000
  Sr6 Sr 0.16228 0.32226 0.06549 1.00000
  Sr7 Sr 0.83772 0.67774 0.56549 1.00000
  Sr8 Sr 0.33772 0.82226 0.43451 1.00000
  Sr9 Sr 0.33772 0.82226 0.06549 1.00000
  Sr10 Sr 0.83772 0.67774 0.93451 1.00000
  Sr11 Sr 0.16228 0.32226 0.43451 1.00000
  Sr12 Sr 0.66228 0.17774 0.56549 1.00000
  Zn1 Zn 0.55614 0.87886 0.75000 1.00000
  Zn2 Zn 0.05614 0.62114 0.25000 1.00000
  Zn3 Zn 0.94386 0.37886 0.75000 1.00000
  Zn4 Zn 0.44386 0.12114 0.25000 1.00000
获取直接链接