Y2ErP3

Alexandria ALEX

Alex-ID: agm033658078 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Y2ErP3

Alex-ID

agm033658078

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

542.13

Å³

晶胞参数 a

13.2529

晶胞参数 b

12.6401

晶胞参数 c

6.9225

α 角

79.45

β 角

69.66

γ 角

30.90

组成

元素组成（原子分数）

组成信息

化学式

Y2ErP3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0017

eV/atom

形成能

-1.6241

eV/atom

校正后总能量

-173.8536

原始总能量

-173.8536

电子结构

间接带隙

0.0000

直接带隙

0.0071

费米能级态密度

2.4974

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Y3ErP4 YEr3P4

计算时间

2025-02-02 23:58:42

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: agm033658078).

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 agm033658078
data_agm033658078
_cell_length_a     13.25295
_cell_length_b     12.64007
_cell_length_c     6.92251
_cell_angle_alpha  79.44663
_cell_angle_beta   69.65601
_cell_angle_gamma  30.89735
_cell_volume       542.12712
_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 0.99977 0.99977 0.50023 1.00000
  Y2 Y 0.41683 0.41683 0.58317 1.00000
  Y3 Y 0.83317 0.83317 0.66683 1.00000
  Y4 Y 0.25023 0.25023 0.74977 1.00000
  Y5 Y 0.74977 0.74977 0.25023 1.00000
  Y6 Y 0.66683 0.66683 0.83317 1.00000
  Y7 Y 0.58317 0.58317 0.41683 1.00000
  Y8 Y 0.50023 0.50023 0.99977 1.00000
  Er1 Er 0.91660 0.91660 0.08340 1.00000
  Er2 Er 0.33340 0.33340 0.16660 1.00000
  Er3 Er 0.16660 0.16660 0.33340 1.00000
  Er4 Er 0.08340 0.08340 0.91660 1.00000
  P1 P 0.66619 0.16632 0.83594 1.00000
  P2 P 0.16632 0.66619 0.33155 1.00000
  P3 P 0.58381 0.08368 0.41406 1.00000
  P4 P 0.08368 0.58381 0.91845 1.00000
  P5 P 0.49775 0.00225 0.00225 1.00000
  P6 P 0.00225 0.49775 0.49775 1.00000
  P7 P 0.91845 0.41406 0.08368 1.00000
  P8 P 0.41406 0.91845 0.58381 1.00000
  P9 P 0.33155 0.83594 0.16632 1.00000
  P10 P 0.83594 0.33155 0.66619 1.00000
  P11 P 0.75225 0.24775 0.24775 1.00000
  P12 P 0.24775 0.75225 0.75225 1.00000

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