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Pr2Er2Se2O5

Alexandria ALEX

Alex-ID: agm002364321 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Pr2Er2Se2O5
Alex-ID
agm002364321
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
229.05
ų
晶胞参数 a
4.1780
Å
晶胞参数 b
4.1780
Å
晶胞参数 c
13.4507
Å
α 角
98.94
°
β 角
98.94
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Er2Se2O5
Pr
2.00 · 18.2%
O
5.00 · 45.5%
Se
2.00 · 18.2%
Er
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1824
eV/atom
形成能
-3.1567
eV/atom
校正后总能量
-85.1891
eV
原始总能量
-81.6776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.6313
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C2D5_6_spg139

分解产物

Pr4Se3O4 Er2O3 Se

计算时间

2019-02-25 15:15:20

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: agm002364321).

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 agm002364321
data_agm002364321
_cell_length_a     4.17796
_cell_length_b     4.17796
_cell_length_c     13.45070
_cell_angle_alpha  98.93749
_cell_angle_beta   98.93810
_cell_angle_gamma  90.00010
_cell_volume       229.04917
_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
  Pr1 Pr 0.34528 0.34533 0.69018 1.00000
  Pr2 Pr 0.65472 0.65467 0.30982 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.11097 0.61093 0.22240 1.00000
  O3 O 0.38903 0.88908 0.77760 1.00000
  O4 O 0.61097 0.11092 0.22240 1.00000
  O5 O 0.88903 0.38907 0.77760 1.00000
  Se1 Se 0.23421 0.23421 0.46847 1.00000
  Se2 Se 0.76579 0.76579 0.53153 1.00000
  Er1 Er 0.07708 0.07704 0.15457 1.00000
  Er2 Er 0.92292 0.92296 0.84543 1.00000
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