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Pm5Nd2SmSc

Alexandria ALEX

Alex-ID: agm005161970 · 空间群: Cmcm (#63)

基础信息

化学式
Pm5Nd2SmSc
Alex-ID
agm005161970
元素数
4
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
613.81
ų
晶胞参数 a
5.4348
Å
晶胞参数 b
11.3728
Å
晶胞参数 c
10.2271
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.82
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5Nd2SmSc
Pm
10.00 · 55.6%
Nd
4.00 · 22.2%
Sm
2.00 · 11.1%
Sc
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1257
eV/atom
形成能
0.1231
eV/atom
校正后总能量
-86.4902
eV
原始总能量
-86.4902
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
27.4049
总磁矩
0.0003
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

Pm Pm2Nd Sc PmSm2

计算时间

2023-01-25 22:31:33.365523

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: agm005161970).

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 agm005161970
data_agm005161970
_cell_length_a     5.43476
_cell_length_b     11.37279
_cell_length_c     10.22712
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  103.82380
_cell_volume       613.81158
_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 0.37312 0.74624 0.00816 1.00000
  Pm2 Pm 0.72265 0.44529 0.82067 1.00000
  Pm3 Pm 0.50006 0.00012 0.75796 1.00000
  Pm4 Pm 0.27795 0.55589 0.69668 1.00000
  Pm5 Pm 0.00110 0.00220 0.50803 1.00000
  Pm6 Pm 0.62688 0.25377 0.50816 1.00000
  Pm7 Pm 0.27735 0.55471 0.32067 1.00000
  Pm8 Pm 0.49994 0.99988 0.25795 1.00000
  Pm9 Pm 0.72205 0.44411 0.19667 1.00000
  Pm10 Pm 0.99890 0.99780 0.00803 1.00000
  Nd1 Nd 0.88338 0.76676 0.76210 1.00000
  Nd2 Nd 0.11711 0.23423 0.75384 1.00000
  Nd3 Nd 0.11662 0.23324 0.26208 1.00000
  Nd4 Nd 0.88289 0.76577 0.25383 1.00000
  Sm1 Sm 0.60221 0.20442 0.00796 1.00000
  Sm2 Sm 0.39779 0.79558 0.50796 1.00000
  Sc1 Sc 0.78571 0.57142 0.50860 1.00000
  Sc2 Sc 0.21429 0.42858 0.00860 1.00000
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