Pm2DyY12

Alexandria ALEX

Alex-ID: agm005776583 · 空间群: Cmme (#67)

Alexandria Database API

基础信息

化学式

Pm2DyY12

Alex-ID

agm005776583

元素数

位点数

空间群

Cmme (#67)

晶系

orthorhombic

体积

1,003.89

Å³

晶胞参数 a

6.7103

晶胞参数 b

6.7103

晶胞参数 c

24.8637

α 角

90.00

β 角

90.00

γ 角

63.72

组成

元素组成（原子分数）

组成信息

化学式

Pm2DyY12

4.00 · 13.3%

2.00 · 6.7%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.1751

eV/atom

形成能

0.1682

eV/atom

校正后总能量

-178.2764

原始总能量

-178.2764

电子结构

间接带隙

0.0000

直接带隙

0.0014

费米能级态密度

52.6632

总磁矩

0.0006

μB

其他信息

原型 ID

AB2C12_71_spg67

分解产物

Pm2Y7 DyY5

计算时间

2023-07-18 09:44:23.237488

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: agm005776583).

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 agm005776583
data_agm005776583
_cell_length_a     6.71028
_cell_length_b     6.71029
_cell_length_c     24.86370
_cell_angle_alpha  89.99909
_cell_angle_beta   90.00091
_cell_angle_gamma  63.72495
_cell_volume       1003.88712
_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 0.00000 0.26952 1.00000
  Pm2 Pm 1.00000 0.50000 0.26513 1.00000
  Pm3 Pm 0.00000 0.50000 0.73048 1.00000
  Pm4 Pm 0.50000 1.00000 0.73487 1.00000
  Dy1 Dy 0.50000 1.00000 0.00010 1.00000
  Dy2 Dy 1.00000 0.50000 0.99990 1.00000
  Y1 Y 0.50000 0.50000 0.80152 1.00000
  Y2 Y 1.00000 0.00000 0.80152 1.00000
  Y3 Y 0.75042 0.74958 0.87375 1.00000
  Y4 Y 0.25038 0.75038 0.92349 1.00000
  Y5 Y 1.00000 0.00000 0.32712 1.00000
  Y6 Y 0.24962 0.74962 0.07651 1.00000
  Y7 Y 0.76396 0.26397 0.56082 1.00000
  Y8 Y 0.50000 0.50000 0.32712 1.00000
  Y9 Y 0.24958 0.25042 0.87375 1.00000
  Y10 Y 0.74958 0.75042 0.12625 1.00000
  Y11 Y 0.26088 0.23912 0.58509 1.00000
  Y12 Y 0.73604 0.23603 0.43918 1.00000
  Y13 Y 0.00000 1.00000 0.67288 1.00000
  Y14 Y 0.23912 0.26088 0.41491 1.00000
  Y15 Y 0.25042 0.24958 0.12625 1.00000
  Y16 Y 0.76088 0.73912 0.41491 1.00000
  Y17 Y 0.73912 0.76088 0.58509 1.00000
  Y18 Y 0.00000 1.00000 0.19848 1.00000
  Y19 Y 0.23603 0.73604 0.56082 1.00000
  Y20 Y 0.50000 0.50000 0.67288 1.00000
  Y21 Y 0.74962 0.24962 0.92349 1.00000
  Y22 Y 0.50000 0.50000 0.19848 1.00000
  Y23 Y 0.26397 0.76396 0.43918 1.00000
  Y24 Y 0.75038 0.25038 0.07651 1.00000

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