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Pr4IO10

Alexandria ALEX

Alex-ID: agm005994692 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Pr4IO10
Alex-ID
agm005994692
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
215.83
ų
晶胞参数 a
5.6718
Å
晶胞参数 b
6.7894
Å
晶胞参数 c
6.7894
Å
α 角
79.95
°
β 角
65.31
°
γ 角
65.31
°

组成

元素组成（原子分数）
组成信息
化学式
Pr4IO10
Pr
4.00 · 26.7%
I
1.00 · 6.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.2143
eV/atom
形成能
-2.5966
eV/atom
校正后总能量
-109.2175
eV
原始总能量
-102.1946
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0222
eV
费米能级态密度
11.3877
总磁矩
0.8025
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Pr6IO12 Pr(IO3)3 PrO2

计算时间

2023-08-08 10:07:21.201928

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: agm005994692).

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 agm005994692
data_agm005994692
_cell_length_a     5.67184
_cell_length_b     6.78941
_cell_length_c     6.78941
_cell_angle_alpha  79.95212
_cell_angle_beta   65.31071
_cell_angle_gamma  65.31071
_cell_volume       215.83411
_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 0.40160 0.79377 0.40303 1.00000
  Pr2 Pr 0.80463 0.59697 0.79377 1.00000
  Pr3 Pr 0.19537 0.40303 0.20623 1.00000
  Pr4 Pr 0.59840 0.20623 0.59697 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.68485 0.27215 0.92025 1.00000
  O3 O 0.04300 0.07975 0.27215 1.00000
  O4 O 0.39490 0.92025 0.72785 1.00000
  O5 O 0.87725 0.72785 0.07975 1.00000
  O6 O 0.31515 0.72785 0.07975 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.12275 0.27215 0.92025 1.00000
  O9 O 0.60510 0.07975 0.27215 1.00000
  O10 O 0.95700 0.92025 0.72785 1.00000
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