Pm3Dy4Y3

Alexandria ALEX

Alex-ID: agm005686137 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Pm3Dy4Y3

Alex-ID

agm005686137

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

330.36

Å³

晶胞参数 a

3.7063

晶胞参数 b

9.4413

晶胞参数 c

9.4413

α 角

90.26

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

Pm3Dy4Y3

3.00 · 30.0%

4.00 · 40.0%

3.00 · 30.0%

能量与稳定性

凸包上方能量

0.0894

eV/atom

形成能

0.0825

eV/atom

校正后总能量

-51.2310

原始总能量

-51.2310

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

8.0555

总磁矩

-0.0001

μB

其他信息

原型 ID

A3B3C4_22_spg38

分解产物

Pm2Dy7 Pm3Dy5 PmY2

计算时间

2023-06-29 09:10:44.281789

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: agm005686137).

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 agm005686137
data_agm005686137
_cell_length_a     3.70626
_cell_length_b     9.44127
_cell_length_c     9.44127
_cell_angle_alpha  90.25894
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.36392
_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
  Pm1 Pm 0.50000 0.82742 0.17258 1.00000
  Pm2 Pm 0.50000 0.32673 0.32714 1.00000
  Pm3 Pm 0.50000 0.67286 0.67327 1.00000
  Dy1 Dy 0.00000 0.62648 0.37352 1.00000
  Dy2 Dy 0.00000 0.37409 0.62591 1.00000
  Dy3 Dy 0.00000 0.87511 0.87359 1.00000
  Dy4 Dy 0.00000 0.12641 0.12489 1.00000
  Y1 Y 0.00000 0.49595 0.99834 1.00000
  Y2 Y 0.00000 0.00166 0.50405 1.00000
  Y3 Y 0.50000 0.17330 0.82670 1.00000

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