Y2PaP3

Alexandria ALEX

Alex-ID: agm019685751 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Y2PaP3

Alex-ID

agm019685751

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

539.12

Å³

晶胞参数 a

5.6422

晶胞参数 b

7.9875

晶胞参数 c

11.9628

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y2PaP3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0177

eV/atom

形成能

-1.5236

eV/atom

校正后总能量

-191.1851

原始总能量

-191.1851

电子结构

间接带隙

0.0000

直接带隙

0.0329

费米能级态密度

17.8991

总磁矩

0.0003

μB

其他信息

原型 ID

AB2C3_31_spg52

分解产物

Y5PaP6 PaP

计算时间

2025-04-14 05:51:54

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: agm019685751).

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 agm019685751
data_agm019685751
_cell_length_a     5.64215
_cell_length_b     7.98749
_cell_length_c     11.96283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       539.12403
_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 0.25000 0.87565 0.24800 1.00000
  Y2 Y 0.25000 0.37565 0.25200 1.00000
  Y3 Y 0.25000 0.87637 0.91681 1.00000
  Y4 Y 0.25000 0.37637 0.58319 1.00000
  Y5 Y 0.75000 0.62363 0.41681 1.00000
  Y6 Y 0.75000 0.12363 0.08319 1.00000
  Y7 Y 0.75000 0.62435 0.74800 1.00000
  Y8 Y 0.75000 0.12435 0.75200 1.00000
  Pa1 Pa 0.25000 0.87496 0.58411 1.00000
  Pa2 Pa 0.25000 0.37496 0.91589 1.00000
  Pa3 Pa 0.75000 0.62504 0.08411 1.00000
  Pa4 Pa 0.75000 0.12504 0.41589 1.00000
  P1 P 0.25000 0.62322 0.08227 1.00000
  P2 P 0.25000 0.12322 0.41773 1.00000
  P3 P 0.25000 0.63077 0.42028 1.00000
  P4 P 0.25000 0.13077 0.07972 1.00000
  P5 P 0.25000 0.62511 0.74948 1.00000
  P6 P 0.25000 0.12511 0.75052 1.00000
  P7 P 0.75000 0.87489 0.24948 1.00000
  P8 P 0.75000 0.37489 0.25052 1.00000
  P9 P 0.75000 0.86923 0.92028 1.00000
  P10 P 0.75000 0.36923 0.57972 1.00000
  P11 P 0.75000 0.87678 0.58227 1.00000
  P12 P 0.75000 0.37678 0.91773 1.00000

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