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EuTi4SnO12

Alexandria ALEX

Alex-ID: agm005243777 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
EuTi4SnO12
Alex-ID
agm005243777
元素数
4
位点数
18
空间群
Amm2 (#38)
晶系
orthorhombic
体积
221.91
ų
晶胞参数 a
5.3406
Å
晶胞参数 b
5.3406
Å
晶胞参数 c
7.7803
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.74
°

组成

元素组成（原子分数）
组成信息
化学式
EuTi4SnO12
Eu
1.00 · 5.6%
Ti
4.00 · 22.2%
Sn
1.00 · 5.6%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1878
eV/atom
形成能
-2.9803
eV/atom
校正后总能量
-159.0017
eV
原始总能量
-150.5742
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
9.1893
总磁矩
4.9476
μB

其他信息

原型 ID

ABC4D12_90_spg38

分解产物

TiO2 Eu2Sn2O7 TiO4

计算时间

2023-05-07 16:47:48.829767

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: agm005243777).

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 agm005243777
data_agm005243777
_cell_length_a     5.34063
_cell_length_b     5.34063
_cell_length_c     7.78035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.73510
_cell_volume       221.91095
_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
  Eu1 Eu 0.47973 0.47973 0.50000 1.00000
  Ti1 Ti 0.99372 0.50169 0.74474 1.00000
  Ti2 Ti 0.99372 0.50169 0.25526 1.00000
  Ti3 Ti 0.50169 0.99372 0.25526 1.00000
  Ti4 Ti 0.50169 0.99372 0.74474 1.00000
  Sn1 Sn 0.02697 0.02697 0.00000 1.00000
  O1 O 0.30694 0.69509 0.73633 1.00000
  O2 O 0.69509 0.30694 0.73633 1.00000
  O3 O 0.69509 0.30694 0.26367 1.00000
  O4 O 0.30694 0.69509 0.26367 1.00000
  O5 O 0.83180 0.83180 0.81907 1.00000
  O6 O 0.21433 0.21433 0.71249 1.00000
  O7 O 0.21433 0.21433 0.28751 1.00000
  O8 O 0.83180 0.83180 0.18093 1.00000
  O9 O 0.99989 0.40302 0.00000 1.00000
  O10 O 0.94918 0.55186 0.50000 1.00000
  O11 O 0.40302 0.99989 0.00000 1.00000
  O12 O 0.55186 0.94918 0.50000 1.00000
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