Pm9Dy11Er4

Alexandria ALEX

Alex-ID: agm005753243 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pm9Dy11Er4

Alex-ID

agm005753243

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

787.45

Å³

晶胞参数 a

3.6889

晶胞参数 b

15.2531

晶胞参数 c

15.2531

α 角

113.43

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

Pm9Dy11Er4

9.00 · 37.5%

11.00 · 45.8%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0589

eV/atom

形成能

0.0523

eV/atom

校正后总能量

-110.3928

原始总能量

-110.3928

电子结构

间接带隙

0.0000

直接带隙

0.0028

费米能级态密度

32.1479

总磁矩

0.0001

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

PmDyEr4 Pm3Dy5 Pm3Dy2Er

计算时间

2023-07-11 05:43:56.685765

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: agm005753243).

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 agm005753243
data_agm005753243
_cell_length_a     3.68885
_cell_length_b     15.25305
_cell_length_c     15.25306
_cell_angle_alpha  113.43386
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       787.44505
_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 0.62935 0.16398 1.00000
  Pm2 Pm 0.50000 0.37065 0.83602 1.00000
  Pm3 Pm 0.50000 0.16398 0.62935 1.00000
  Pm4 Pm 0.50000 0.83602 0.37065 1.00000
  Pm5 Pm 0.50000 0.78626 0.93406 1.00000
  Pm6 Pm 0.50000 0.21374 0.06594 1.00000
  Pm7 Pm 0.50000 0.93406 0.78626 1.00000
  Pm8 Pm 0.50000 0.06594 0.21374 1.00000
  Pm9 Pm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.59452 0.95535 1.00000
  Dy2 Dy 0.00000 0.40548 0.04465 1.00000
  Dy3 Dy 0.00000 0.95535 0.59452 1.00000
  Dy4 Dy 0.00000 0.04465 0.40548 1.00000
  Dy5 Dy 0.00000 0.63175 0.36825 1.00000
  Dy6 Dy 0.00000 0.36825 0.63175 1.00000
  Dy7 Dy 0.00000 0.83838 0.16162 1.00000
  Dy8 Dy 0.00000 0.16162 0.83838 1.00000
  Dy9 Dy 0.00000 0.00000 0.00000 1.00000
  Dy10 Dy 0.00000 0.70957 0.70957 1.00000
  Dy11 Dy 0.00000 0.29043 0.29043 1.00000
  Er1 Er 0.50000 0.55560 0.75661 1.00000
  Er2 Er 0.50000 0.44440 0.24339 1.00000
  Er3 Er 0.50000 0.75661 0.55560 1.00000
  Er4 Er 0.50000 0.24339 0.44440 1.00000

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