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Sr2YZnO5

Alexandria ALEX

Alex-ID: agm005150149 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Sr2YZnO5
Alex-ID
agm005150149
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
264.66
ų
晶胞参数 a
3.4671
Å
晶胞参数 b
7.3890
Å
晶胞参数 c
10.6274
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.57
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2YZnO5
Sr
4.00 · 22.2%
Y
2.00 · 11.1%
Zn
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0913
eV/atom
形成能
-2.8256
eV/atom
校正后总能量
-122.6838
eV
原始总能量
-115.6609
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0187
eV
费米能级态密度
13.2522
总磁矩
2.0220
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

SrZnO2 Sr3O5 SrO Y2O3

计算时间

2023-01-17 17:24:17.852718

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: agm005150149).

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 agm005150149
data_agm005150149
_cell_length_a     3.46709
_cell_length_b     7.38902
_cell_length_c     10.62744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.56870
_cell_volume       264.65897
_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 0.87127 0.74254 0.79617 1.00000
  Sr2 Sr 0.11534 0.23068 0.69534 1.00000
  Sr3 Sr 0.12873 0.25746 0.29617 1.00000
  Sr4 Sr 0.88466 0.76932 0.19534 1.00000
  Y1 Y 0.79212 0.58424 0.50332 1.00000
  Y2 Y 0.20788 0.41576 0.00332 1.00000
  Zn1 Zn 0.50503 0.01007 0.97707 1.00000
  Zn2 Zn 0.49497 0.98993 0.47707 1.00000
  O1 O 0.36387 0.72774 0.00546 1.00000
  O2 O 0.69668 0.39336 0.86338 1.00000
  O3 O 0.50171 0.00342 0.79066 1.00000
  O4 O 0.29292 0.58585 0.64782 1.00000
  O5 O 0.95274 0.90548 0.54473 1.00000
  O6 O 0.63613 0.27226 0.50546 1.00000
  O7 O 0.30332 0.60664 0.36338 1.00000
  O8 O 0.49829 0.99658 0.29066 1.00000
  O9 O 0.70708 0.41415 0.14782 1.00000
  O10 O 0.04726 0.09452 0.04473 1.00000
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