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Pm2DyEr8

Alexandria ALEX

Alex-ID: agm003520232 · 空间群: C2/m (#12)

基础信息

化学式
Pm2DyEr8
Alex-ID
agm003520232
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
351.71
ų
晶胞参数 a
5.8512
Å
晶胞参数 b
8.9980
Å
晶胞参数 c
9.1602
Å
α 角
60.58
°
β 角
74.42
°
γ 角
56.85
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2DyEr8
Pm
2.00 · 18.2%
Dy
1.00 · 9.1%
Er
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1679
eV/atom
形成能
0.1612
eV/atom
校正后总能量
-48.8349
eV
原始总能量
-48.8349
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.8751
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C8_279_spg12

分解产物

PmDyEr4 Pm2Er7 PmEr8

计算时间

2022-03-17 04:38:01.125684

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: agm003520232).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003520232
data_agm003520232
_cell_length_a     5.85117
_cell_length_b     8.99797
_cell_length_c     9.16021
_cell_angle_alpha  60.58419
_cell_angle_beta   74.41942
_cell_angle_gamma  56.84727
_cell_volume       351.71231
_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 1.00000 0.30685 0.38630 1.00000
  Pm2 Pm 0.00000 0.69315 0.61370 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.82587 0.09782 0.23272 1.00000
  Er2 Er 0.82587 0.33055 0.76728 1.00000
  Er3 Er 0.29602 0.42975 1.00000 1.00000
  Er4 Er 0.50000 0.79272 0.41456 1.00000
  Er5 Er 0.50000 0.20728 0.58544 1.00000
  Er6 Er 0.70398 0.57025 0.00000 1.00000
  Er7 Er 0.17413 0.66945 0.23272 1.00000
  Er8 Er 0.17413 0.90218 0.76728 1.00000
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