导航

HEAS Data Platform · 材料科学计算数据库

EuZr4SnO12

Alexandria ALEX

Alex-ID: agm005254178 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
EuZr4SnO12
Alex-ID
agm005254178
元素数
4
位点数
18
空间群
Amm2 (#38)
晶系
orthorhombic
体积
265.22
ų
晶胞参数 a
5.6751
Å
晶胞参数 b
5.6751
Å
晶胞参数 c
8.2361
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.91
°

组成

元素组成（原子分数）
组成信息
化学式
EuZr4SnO12
Eu
1.00 · 5.6%
Zr
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
0.2144
eV/atom
形成能
-3.1535
eV/atom
校正后总能量
-164.7313
eV
原始总能量
-156.3038
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
8.9464
总磁矩
4.9485
μB

其他信息

原型 ID

ABC4D12_90_spg38

分解产物

Eu2Sn2O7 SnO2 ZrO2 EuO6

计算时间

2023-05-07 16:55:18.961401

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: agm005254178).

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 agm005254178
data_agm005254178
_cell_length_a     5.67505
_cell_length_b     5.67505
_cell_length_c     8.23607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.90539
_cell_volume       265.21979
_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 0.51122 0.48878 0.00000 1.00000
  Zr1 Zr 0.00524 0.50464 0.75549 1.00000
  Zr2 Zr 0.00524 0.50464 0.24451 1.00000
  Zr3 Zr 0.49536 0.99476 0.24451 1.00000
  Zr4 Zr 0.49536 0.99476 0.75549 1.00000
  Sn1 Sn 0.97235 0.02765 0.50000 1.00000
  O1 O 0.31433 0.31333 0.78073 1.00000
  O2 O 0.68667 0.68567 0.78073 1.00000
  O3 O 0.68667 0.68567 0.21927 1.00000
  O4 O 0.31433 0.31333 0.21927 1.00000
  O5 O 0.78310 0.21690 0.78822 1.00000
  O6 O 0.15368 0.84632 0.67028 1.00000
  O7 O 0.15368 0.84632 0.32972 1.00000
  O8 O 0.78310 0.21690 0.21178 1.00000
  O9 O 0.07223 0.56146 0.00000 1.00000
  O10 O 0.02076 0.37745 0.50000 1.00000
  O11 O 0.43854 0.92777 0.00000 1.00000
  O12 O 0.62255 0.97924 0.50000 1.00000
获取直接链接