Y3AsP2

Alexandria ALEX

Alex-ID: agm034275517 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Y3AsP2

Alex-ID

agm034275517

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

563.63

Å³

晶胞参数 a

13.4249

晶胞参数 b

12.8036

晶胞参数 c

7.0134

α 角

79.45

β 角

69.65

γ 角

30.90

组成

元素组成（原子分数）

组成信息

化学式

Y3AsP2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0026

eV/atom

形成能

-1.6029

eV/atom

校正后总能量

-177.9035

原始总能量

-177.9035

电子结构

间接带隙

0.0000

直接带隙

0.0096

费米能级态密度

2.4349

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

YAs YP

计算时间

2025-04-15 07:48:16

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: agm034275517).

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 agm034275517
data_agm034275517
_cell_length_a     13.42495
_cell_length_b     12.80364
_cell_length_c     7.01342
_cell_angle_alpha  79.44695
_cell_angle_beta   69.65042
_cell_angle_gamma  30.90264
_cell_volume       563.62533
_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 0.66788 0.16765 0.82694 1.00000
  Y2 Y 0.16765 0.66788 0.33753 1.00000
  Y3 Y 0.58212 0.08235 0.42306 1.00000
  Y4 Y 0.08235 0.58212 0.91247 1.00000
  Y5 Y 0.50518 0.99482 0.99482 1.00000
  Y6 Y 0.99482 0.50518 0.50518 1.00000
  Y7 Y 0.91247 0.42306 0.08235 1.00000
  Y8 Y 0.42306 0.91247 0.58212 1.00000
  Y9 Y 0.33753 0.82694 0.16765 1.00000
  Y10 Y 0.82694 0.33753 0.66788 1.00000
  Y11 Y 0.74482 0.25518 0.25518 1.00000
  Y12 Y 0.25518 0.74482 0.74482 1.00000
  As1 As 0.91660 0.91660 0.08340 1.00000
  As2 As 0.33340 0.33340 0.16660 1.00000
  As3 As 0.16660 0.16660 0.33340 1.00000
  As4 As 0.08340 0.08340 0.91660 1.00000
  P1 P 0.00035 0.00035 0.49965 1.00000
  P2 P 0.41632 0.41632 0.58368 1.00000
  P3 P 0.83368 0.83368 0.66632 1.00000
  P4 P 0.24965 0.24965 0.75035 1.00000
  P5 P 0.75035 0.75035 0.24965 1.00000
  P6 P 0.66632 0.66632 0.83368 1.00000
  P7 P 0.58368 0.58368 0.41632 1.00000
  P8 P 0.49965 0.49965 0.00035 1.00000

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