Y3P2I

Alexandria ALEX

Alex-ID: agm032115957 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Y3P2I

Alex-ID

agm032115957

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

605.46

Å³

晶胞参数 a

13.6125

晶胞参数 b

12.9762

晶胞参数 c

7.2201

α 角

79.17

β 角

69.43

γ 角

31.40

组成

元素组成（原子分数）

组成信息

化学式

Y3P2I

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0569

eV/atom

形成能

-1.4074

eV/atom

校正后总能量

-160.8147

原始总能量

-160.8147

电子结构

间接带隙

0.0000

直接带隙

0.0414

费米能级态密度

9.0312

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Y2PI2 Y6P5 Y

计算时间

2025-04-14 05:47:14

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: agm032115957).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm032115957
data_agm032115957
_cell_length_a     13.61247
_cell_length_b     12.97615
_cell_length_c     7.22010
_cell_angle_alpha  79.16886
_cell_angle_beta   69.43482
_cell_angle_gamma  31.39631
_cell_volume       605.45559
_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
  Y1 Y 0.67766 0.17152 0.78211 1.00000
  Y2 Y 0.17152 0.67766 0.36871 1.00000
  Y3 Y 0.57234 0.07848 0.46789 1.00000
  Y4 Y 0.07848 0.57234 0.88129 1.00000
  Y5 Y 0.54190 0.95810 0.95810 1.00000
  Y6 Y 0.95810 0.54190 0.54190 1.00000
  Y7 Y 0.88129 0.46789 0.07848 1.00000
  Y8 Y 0.46789 0.88129 0.57234 1.00000
  Y9 Y 0.36871 0.78211 0.17152 1.00000
  Y10 Y 0.78211 0.36871 0.67766 1.00000
  Y11 Y 0.70810 0.29190 0.29190 1.00000
  Y12 Y 0.29190 0.70810 0.70810 1.00000
  P1 P 0.00557 0.00557 0.49443 1.00000
  P2 P 0.41176 0.41176 0.58824 1.00000
  P3 P 0.83824 0.83824 0.66176 1.00000
  P4 P 0.24443 0.24443 0.75557 1.00000
  P5 P 0.75557 0.75557 0.24443 1.00000
  P6 P 0.66176 0.66176 0.83824 1.00000
  P7 P 0.58824 0.58824 0.41176 1.00000
  P8 P 0.49443 0.49443 0.00557 1.00000
  I1 I 0.91744 0.91744 0.08256 1.00000
  I2 I 0.33256 0.33256 0.16744 1.00000
  I3 I 0.16744 0.16744 0.33256 1.00000
  I4 I 0.08256 0.08256 0.91744 1.00000

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