Pm3Sm5Dy4

Alexandria ALEX

Alex-ID: agm005698920 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pm3Sm5Dy4

Alex-ID

agm005698920

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

397.20

Å³

晶胞参数 a

7.2079

晶胞参数 b

11.4022

晶胞参数 c

12.9966

α 角

151.28

β 角

56.31

γ 角

129.29

组成

元素组成（原子分数）

组成信息

化学式

Pm3Sm5Dy4

3.00 · 25.0%

5.00 · 41.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0210

eV/atom

形成能

0.0162

eV/atom

校正后总能量

-56.0903

原始总能量

-56.0903

电子结构

间接带隙

0.0000

直接带隙

0.0120

费米能级态密度

15.6074

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

PmSm3Dy4 Pm3Sm2Dy Sm

计算时间

2023-06-29 12:53:41.462184

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: agm005698920).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005698920
data_agm005698920
_cell_length_a     7.20789
_cell_length_b     11.40218
_cell_length_c     12.99659
_cell_angle_alpha  151.28286
_cell_angle_beta   56.30989
_cell_angle_gamma  129.29104
_cell_volume       397.20238
_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 0.58614 0.16850 0.33385 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.41386 0.83150 0.66615 1.00000
  Sm1 Sm 0.33467 0.66778 0.83329 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.74866 0.50123 0.00102 1.00000
  Sm4 Sm 0.25134 0.49877 0.99898 1.00000
  Sm5 Sm 0.66533 0.33222 0.16671 1.00000
  Dy1 Dy 0.91713 0.83276 0.66722 1.00000
  Dy2 Dy 0.83491 0.66850 0.83384 1.00000
  Dy3 Dy 0.16509 0.33150 0.16616 1.00000
  Dy4 Dy 0.08287 0.16724 0.33278 1.00000

获取直接链接