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Sr3YZr2Ti2O12

Alexandria ALEX

Alex-ID: agm010765876 · 空间群: P1 (#1)

基础信息

化学式
Sr3YZr2Ti2O12
Alex-ID
agm010765876
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
262.22
ų
晶胞参数 a
5.6535
Å
晶胞参数 b
5.7556
Å
晶胞参数 c
8.0586
Å
α 角
90.18
°
β 角
90.23
°
γ 角
90.14
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3YZr2Ti2O12
Sr
3.00 · 15.0%
Y
1.00 · 5.0%
Zr
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0426
eV/atom
形成能
-3.5981
eV/atom
校正后总能量
-175.8782
eV
原始总能量
-167.4507
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0194
eV
费米能级态密度
4.9047
总磁矩
0.7217
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Y4Zr3O12 SrZrO3 SrTiO3 Y2O3 TiO

计算时间

2024-04-08 09:17:25

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: agm010765876).

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 agm010765876
data_agm010765876
_cell_length_a     5.65355
_cell_length_b     5.75555
_cell_length_c     8.05863
_cell_angle_alpha  90.17738
_cell_angle_beta   90.22589
_cell_angle_gamma  90.13679
_cell_volume       262.21809
_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 0.48924 0.46225 0.24986 1.00000
  Sr2 Sr 0.00515 0.97282 0.25013 1.00000
  Sr3 Sr 0.50556 0.53387 0.74930 1.00000
  Y1 Y 0.98809 0.05934 0.75199 1.00000
  Zr1 Zr 0.00089 0.50656 0.49990 1.00000
  Zr2 Zr 0.49799 0.99634 0.99909 1.00000
  Ti1 Ti 0.00447 0.50159 0.99805 1.00000
  Ti2 Ti 0.49441 1.00000 0.50237 1.00000
  O1 O 0.71702 0.27005 0.54497 1.00000
  O2 O 0.80853 0.79418 0.94392 1.00000
  O3 O 0.28670 0.69893 0.03117 1.00000
  O4 O 0.22089 0.20912 0.46875 1.00000
  O5 O 0.30129 0.71624 0.46676 1.00000
  O6 O 0.20437 0.21671 0.03150 1.00000
  O7 O 0.72864 0.28145 0.95522 1.00000
  O8 O 0.79484 0.80630 0.55727 1.00000
  O9 O 0.56233 0.00862 0.25750 1.00000
  O10 O 0.92994 0.52118 0.24199 1.00000
  O11 O 0.39039 0.98607 0.74463 1.00000
  O12 O 0.06927 0.45837 0.75565 1.00000
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