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Pm5(SmY)3

Alexandria ALEX

Alex-ID: agm008366115 · 空间群: P1 (#1)

基础信息

化学式
Pm5(SmY)3
Alex-ID
agm008366115
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
369.85
ų
晶胞参数 a
6.2673
Å
晶胞参数 b
8.1062
Å
晶胞参数 c
8.1078
Å
α 角
107.37
°
β 角
105.01
°
γ 角
97.54
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5(SmY)3
Pm
5.00 · 45.5%
Sm
3.00 · 27.3%
Y
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0208
eV/atom
形成能
0.0154
eV/atom
校正后总能量
-57.1435
eV
原始总能量
-57.1435
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
16.1931
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_86_spg1

分解产物

Pm3SmY4 Pm5Y PmSm2

计算时间

2024-05-17 05:55:51.155051

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: agm008366115).

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 agm008366115
data_agm008366115
_cell_length_a     6.26726
_cell_length_b     8.10622
_cell_length_c     8.10782
_cell_angle_alpha  107.37480
_cell_angle_beta   105.00742
_cell_angle_gamma  97.54453
_cell_volume       369.85275
_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 0.90943 0.36325 0.72725 1.00000
  Pm2 Pm 0.27312 0.63648 0.18216 1.00000
  Pm3 Pm 0.81814 0.54538 0.36312 1.00000
  Pm4 Pm 0.63555 0.90901 0.63664 1.00000
  Pm5 Pm 0.72745 0.72803 0.00060 1.00000
  Sm1 Sm 0.36395 0.45368 0.54546 1.00000
  Sm2 Sm 0.45437 0.27184 0.90833 1.00000
  Sm3 Sm 0.09097 0.00087 0.45460 1.00000
  Y1 Y 0.18156 0.81938 0.81872 1.00000
  Y2 Y 0.54558 0.09097 0.27196 1.00000
  Y3 Y 0.99986 0.18110 0.09117 1.00000
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