Pm6Y5Er2

Alexandria ALEX

Alex-ID: agm005652923 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Pm6Y5Er2

Alex-ID

agm005652923

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

872.78

Å³

晶胞参数 a

3.6263

晶胞参数 b

11.6858

晶胞参数 c

20.5958

α 角

90.00

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

Pm6Y5Er2

12.00 · 46.2%

10.00 · 38.5%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.1069

eV/atom

形成能

0.0997

eV/atom

校正后总能量

-137.2961

原始总能量

-137.2961

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

31.3835

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_66_spg55

分解产物

Pm5Y PmY2 PmEr2

计算时间

2023-06-21 06:38:12.066346

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: agm005652923).

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 agm005652923
data_agm005652923
_cell_length_a     3.62632
_cell_length_b     11.68582
_cell_length_c     20.59577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       872.77683
_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 0.00000 0.08197 0.36617 1.00000
  Pm2 Pm 0.00000 0.91803 0.63383 1.00000
  Pm3 Pm 0.00000 0.58197 0.13383 1.00000
  Pm4 Pm 0.00000 0.41803 0.86617 1.00000
  Pm5 Pm 0.50000 0.32857 0.13598 1.00000
  Pm6 Pm 0.50000 0.67143 0.86402 1.00000
  Pm7 Pm 0.50000 0.82857 0.36402 1.00000
  Pm8 Pm 0.50000 0.17143 0.63598 1.00000
  Pm9 Pm 0.00000 0.56280 0.42064 1.00000
  Pm10 Pm 0.00000 0.43720 0.57936 1.00000
  Pm11 Pm 0.00000 0.06280 0.07936 1.00000
  Pm12 Pm 0.00000 0.93720 0.92064 1.00000
  Y1 Y 0.50000 0.30238 0.44340 1.00000
  Y2 Y 0.50000 0.69762 0.55660 1.00000
  Y3 Y 0.50000 0.80238 0.05660 1.00000
  Y4 Y 0.50000 0.19762 0.94340 1.00000
  Y5 Y 0.50000 0.59149 0.27438 1.00000
  Y6 Y 0.50000 0.40851 0.72562 1.00000
  Y7 Y 0.50000 0.09149 0.22562 1.00000
  Y8 Y 0.50000 0.90851 0.77438 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.33297 0.28930 1.00000
  Er2 Er 0.00000 0.66703 0.71070 1.00000
  Er3 Er 0.00000 0.83297 0.21070 1.00000
  Er4 Er 0.00000 0.16703 0.78930 1.00000

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