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SrZnO5

Alexandria ALEX

Alex-ID: agm005287798 · 空间群: P-1 (#2)

基础信息

化学式
SrZnO5
Alex-ID
agm005287798
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
235.09
ų
晶胞参数 a
5.7960
Å
晶胞参数 b
6.1687
Å
晶胞参数 c
7.4966
Å
α 角
92.03
°
β 角
109.04
°
γ 角
109.84
°

组成

元素组成(原子分数)
组成信息
化学式
SrZnO5
Sr
2.00 · 14.3%
Zn
2.00 · 14.3%
O
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1536
eV/atom
形成能
-1.5403
eV/atom
校正后总能量
-77.0819
eV
原始总能量
-70.0590
eV

电子结构

间接带隙
0.4107
eV
直接带隙
0.4573
eV
费米能级态密度
0.1341
总磁矩
4.1011
μB

其他信息

原型 ID

ABC5_594_spg2

分解产物

SrO4 ZnO

计算时间

2023-05-06 21:28:40.366265

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: agm005287798).

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 agm005287798
data_agm005287798
_cell_length_a     5.79601
_cell_length_b     6.16871
_cell_length_c     7.49664
_cell_angle_alpha  92.02801
_cell_angle_beta   109.03847
_cell_angle_gamma  109.83991
_cell_volume       235.09468
_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 0.60474 0.52807 0.76377 1.00000
  Sr2 Sr 0.39526 0.47193 0.23623 1.00000
  Zn1 Zn 0.25154 0.89361 0.39220 1.00000
  Zn2 Zn 0.74846 0.10639 0.60780 1.00000
  O1 O 0.29487 0.85143 0.07540 1.00000
  O2 O 0.70513 0.14857 0.92460 1.00000
  O3 O 0.76838 0.60489 0.12105 1.00000
  O4 O 0.23162 0.39511 0.87895 1.00000
  O5 O 0.09628 0.84056 0.93044 1.00000
  O6 O 0.90372 0.15944 0.06956 1.00000
  O7 O 0.44098 0.21447 0.48059 1.00000
  O8 O 0.55902 0.78553 0.51941 1.00000
  O9 O 0.98556 0.59487 0.27133 1.00000
  O10 O 0.01444 0.40513 0.72867 1.00000
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