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Pr2I5F

Alexandria ALEX

Alex-ID: agm005996579 · 空间群: Cmcm (#63)

基础信息

化学式
Pr2I5F
Alex-ID
agm005996579
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
689.77
ų
晶胞参数 a
3.8995
Å
晶胞参数 b
8.2893
Å
晶胞参数 c
21.9553
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.60
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2I5F
Pr
4.00 · 25.0%
I
10.00 · 62.5%
F
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.2837
eV/atom
形成能
-1.6519
eV/atom
校正后总能量
-63.9087
eV
原始总能量
-63.9087
eV

电子结构

间接带隙
1.0466
eV
直接带隙
1.0826
eV
费米能级态密度
-0.0212
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_869_spg63

分解产物

PrI2F PrI3

计算时间

2023-08-25 02:08:01

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: agm005996579).

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 agm005996579
data_agm005996579
_cell_length_a     3.89950
_cell_length_b     8.28929
_cell_length_c     21.95529
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  103.60418
_cell_volume       689.77280
_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 0.75460 0.50920 0.33803 1.00000
  Pr2 Pr 0.75460 0.50920 0.16197 1.00000
  Pr3 Pr 0.24540 0.49080 0.66197 1.00000
  Pr4 Pr 0.24540 0.49080 0.83803 1.00000
  I1 I 0.88972 0.77944 0.87717 1.00000
  I2 I 0.88972 0.77944 0.62283 1.00000
  I3 I 0.34577 0.69154 0.42778 1.00000
  I4 I 0.34577 0.69154 0.07222 1.00000
  I5 I 0.39560 0.79120 0.25000 1.00000
  I6 I 0.60440 0.20880 0.75000 1.00000
  I7 I 0.65423 0.30846 0.57222 1.00000
  I8 I 0.65423 0.30846 0.92778 1.00000
  I9 I 0.11028 0.22056 0.12283 1.00000
  I10 I 0.11028 0.22056 0.37717 1.00000
  F1 F 0.78493 0.56986 0.75000 1.00000
  F2 F 0.21507 0.43014 0.25000 1.00000
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