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Pm5Dy2Mg5

Alexandria ALEX

Alex-ID: agm003374675 · 空间群: C2/m (#12)

基础信息

化学式
Pm5Dy2Mg5
Alex-ID
agm003374675
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
366.22
ų
晶胞参数 a
3.5193
Å
晶胞参数 b
8.0298
Å
晶胞参数 c
17.2625
Å
α 角
128.55
°
β 角
90.00
°
γ 角
102.66
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5Dy2Mg5
Pm
5.00 · 41.7%
Dy
2.00 · 16.7%
Mg
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1670
eV/atom
形成能
0.0798
eV/atom
校正后总能量
-39.9764
eV
原始总能量
-39.9764
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
13.3006
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_89_spg12

分解产物

Pm5DyMg6 PmDy8 PmMg

计算时间

2022-02-08 19:47:34.603042

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: agm003374675).

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 agm003374675
data_agm003374675
_cell_length_a     3.51933
_cell_length_b     8.02979
_cell_length_c     17.26247
_cell_angle_alpha  128.55084
_cell_angle_beta   90.00000
_cell_angle_gamma  102.65863
_cell_volume       366.22470
_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 0.50000 1.00000
  Pm2 Pm 0.70597 0.41194 0.05839 1.00000
  Pm3 Pm 0.73952 0.47904 0.30515 1.00000
  Pm4 Pm 0.26048 0.52096 0.69485 1.00000
  Pm5 Pm 0.29403 0.58806 0.94161 1.00000
  Dy1 Dy 0.01288 0.02575 0.82493 1.00000
  Dy2 Dy 0.98712 0.97425 0.17507 1.00000
  Mg1 Mg 0.14008 0.28017 0.42628 1.00000
  Mg2 Mg 0.59879 0.19758 0.72929 1.00000
  Mg3 Mg 0.40121 0.80242 0.27071 1.00000
  Mg4 Mg 0.85992 0.71983 0.57372 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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