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Sr2YTi2TlO7

Alexandria ALEX

Alex-ID: agm005286926 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Sr2YTi2TlO7
Alex-ID
agm005286926
元素数
5
位点数
13
空间群
P4/mmm (#123)
晶系
tetragonal
体积
195.77
ų
晶胞参数 a
3.9042
Å
晶胞参数 b
3.9042
Å
晶胞参数 c
12.8435
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
Sr2YTi2TlO7
Sr
2.00 · 15.4%
Y
1.00 · 7.7%
Ti
2.00 · 15.4%
Tl
1.00 · 7.7%
O
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.2626
eV/atom
形成能
-3.0267
eV/atom
校正后总能量
-102.0530
eV
原始总能量
-97.1370
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0340
eV
费米能级态密度
1.9358
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2E7_6_spg25

分解产物

SrTl5 Sr20Ti15O49 TiO SrTiO3 Y2O3

计算时间

2023-05-06 13:52:07.569319

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: agm005286926).

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 agm005286926
data_agm005286926
_cell_length_a     3.90419
_cell_length_b     3.90419
_cell_length_c     12.84351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.76954
_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 0.00000 0.00000 0.81425 1.00000
  Sr2 Sr 0.00000 0.00000 0.18575 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.63846 1.00000
  Ti2 Ti 0.50000 0.50000 0.36154 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.50000 0.61532 1.00000
  O2 O 0.50000 0.00000 0.61532 1.00000
  O3 O 0.00000 0.50000 0.38468 1.00000
  O4 O 0.50000 0.00000 0.38468 1.00000
  O5 O 0.50000 0.50000 0.78621 1.00000
  O6 O 0.50000 0.50000 0.21379 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
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