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Pr4P3I

Alexandria ALEX

Alex-ID: agm017084564 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Pr4P3I
Alex-ID
agm017084564
元素数
3
位点数
16
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
452.52
ų
晶胞参数 a
4.2327
Å
晶胞参数 b
4.2327
Å
晶胞参数 c
29.1666
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr4P3I
Pr
8.00 · 50.0%
P
6.00 · 37.5%
I
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0087
eV/atom
形成能
-1.4473
eV/atom
校正后总能量
-96.9875
eV
原始总能量
-96.9875
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
9.8330
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_1171_spg194

分解产物

Pr6P5I Pr2PI

计算时间

2024-12-09 09:27:39

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: agm017084564).

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 agm017084564
data_agm017084564
_cell_length_a     4.23265
_cell_length_b     4.23265
_cell_length_c     29.16656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       452.52310
_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 0.66667 0.33333 0.94370 1.00000
  Pr2 Pr 0.33333 0.66667 0.05630 1.00000
  Pr3 Pr 0.33333 0.66667 0.44370 1.00000
  Pr4 Pr 0.66667 0.33333 0.55630 1.00000
  Pr5 Pr 0.00000 0.00000 0.83298 1.00000
  Pr6 Pr 0.00000 0.00000 0.16702 1.00000
  Pr7 Pr 0.00000 0.00000 0.33298 1.00000
  Pr8 Pr 0.00000 0.00000 0.66702 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.33333 0.66667 0.88278 1.00000
  P4 P 0.66667 0.33333 0.11722 1.00000
  P5 P 0.66667 0.33333 0.38278 1.00000
  P6 P 0.33333 0.66667 0.61722 1.00000
  I1 I 0.66667 0.33333 0.75000 1.00000
  I2 I 0.33333 0.66667 0.25000 1.00000
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