导航

HEAS Data Platform · 材料科学计算数据库

Pm5Sm2Dy5

Alexandria ALEX

Alex-ID: agm005649669 · 空间群: C2/m (#12)

基础信息

化学式
Pm5Sm2Dy5
Alex-ID
agm005649669
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
396.07
ų
晶胞参数 a
5.0855
Å
晶胞参数 b
8.0501
Å
晶胞参数 c
10.8122
Å
α 角
72.70
°
β 角
76.40
°
γ 角
71.59
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5Sm2Dy5
Pm
5.00 · 41.7%
Sm
2.00 · 16.7%
Dy
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0235
eV/atom
形成能
0.0171
eV/atom
校正后总能量
-56.0135
eV
原始总能量
-56.0135
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
17.2744
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Pm3Sm2Dy Pm3SmDy4 Pm

计算时间

2023-06-19 05:20:46.291795

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: agm005649669).

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 agm005649669
data_agm005649669
_cell_length_a     5.08545
_cell_length_b     8.05008
_cell_length_c     10.81218
_cell_angle_alpha  72.70196
_cell_angle_beta   76.39822
_cell_angle_gamma  71.58705
_cell_volume       396.07163
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.33398 0.33276 0.99928 1.00000
  Pm3 Pm 0.41537 0.91844 0.25082 1.00000
  Pm4 Pm 0.58463 0.08156 0.74918 1.00000
  Pm5 Pm 0.66602 0.66724 0.00072 1.00000
  Sm1 Sm 0.91694 0.41748 0.74865 1.00000
  Sm2 Sm 0.08306 0.58252 0.25135 1.00000
  Dy1 Dy 0.83184 0.83547 0.50084 1.00000
  Dy2 Dy 0.25012 0.75101 0.74875 1.00000
  Dy3 Dy 0.74988 0.24899 0.25125 1.00000
  Dy4 Dy 0.16816 0.16453 0.49916 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
获取直接链接