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Pm3Pr3Sm5

Alexandria ALEX

Alex-ID: agm005686124 · 空间群: P-62m (#189)

基础信息

化学式
Pm3Pr3Sm5
Alex-ID
agm005686124
元素数
3
位点数
11
空间群
P-62m (#189)
晶系
hexagonal
体积
464.99
ų
晶胞参数 a
5.6072
Å
晶胞参数 b
9.7855
Å
晶胞参数 c
9.7855
Å
α 角
120.00
°
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
Pm3Pr3Sm5
Pm
3.00 · 27.3%
Pr
3.00 · 27.3%
Sm
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.7162
eV/atom
形成能
0.7127
eV/atom
校正后总能量
-44.3814
eV
原始总能量
-44.3814
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
20.4987
总磁矩
0.0003
μB

其他信息

原型 ID

A3B3C5_100_spg189

分解产物

PrSm4 Pm2Pr Pr

计算时间

2023-06-23 01:06:45.236490

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: agm005686124).

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 agm005686124
data_agm005686124
_cell_length_a     5.60718
_cell_length_b     9.78553
_cell_length_c     9.78555
_cell_angle_alpha  120.00018
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00043
_cell_volume       464.99017
_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 0.73152 1.00000 1.00000
  Pm2 Pm 0.50000 0.26848 0.26848 1.00000
  Pm3 Pm 0.50000 1.00000 0.73151 1.00000
  Pr1 Pr 1.00000 0.58084 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.58084 1.00000
  Pr3 Pr 0.00000 0.41916 0.41916 1.00000
  Sm1 Sm 0.50000 0.66667 0.33333 1.00000
  Sm2 Sm 0.50000 0.33333 0.66667 1.00000
  Sm3 Sm 0.50000 0.36632 0.00000 1.00000
  Sm4 Sm 0.50001 0.63368 0.63368 1.00000
  Sm5 Sm 0.50000 0.00000 0.36631 1.00000
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