导航

HEAS Data Platform · 材料科学计算数据库

Pr2Hf2Se2O5

Alexandria ALEX

Alex-ID: agm002298429 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Pr2Hf2Se2O5
Alex-ID
agm002298429
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
202.98
ų
晶胞参数 a
4.0468
Å
晶胞参数 b
4.0468
Å
晶胞参数 c
12.7213
Å
α 角
99.16
°
β 角
99.16
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Hf2Se2O5
Pr
2.00 · 18.2%
Hf
2.00 · 18.2%
O
5.00 · 45.5%
Se
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.3816
eV/atom
校正后总能量
-98.4442
eV
原始总能量
-94.9327
eV

电子结构

间接带隙
1.9841
eV
直接带隙
1.9841
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C2D5_7_spg139

分解产物

Pr2Hf2Se2O5

计算时间

2018-10-25 17:20:03

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: agm002298429).

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 agm002298429
data_agm002298429
_cell_length_a     4.04678
_cell_length_b     4.04678
_cell_length_c     12.72131
_cell_angle_alpha  99.16145
_cell_angle_beta   99.16144
_cell_angle_gamma  89.99999
_cell_volume       202.97950
_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 0.33590 0.33590 0.67126 1.00000
  Pr2 Pr 0.66410 0.66410 0.32874 1.00000
  Hf1 Hf 0.07799 0.07799 0.15670 1.00000
  Hf2 Hf 0.92201 0.92201 0.84330 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.09871 0.59877 0.19833 1.00000
  O3 O 0.40122 0.90129 0.80167 1.00000
  O4 O 0.59878 0.09871 0.19833 1.00000
  O5 O 0.90129 0.40123 0.80167 1.00000
  Se1 Se 0.20488 0.20488 0.41012 1.00000
  Se2 Se 0.79512 0.79512 0.58988 1.00000
获取直接链接