Pm3Pr2Dy5

Alexandria ALEX

Alex-ID: agm005602433 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Pm3Pr2Dy5

Alex-ID

agm005602433

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

674.98

Å³

晶胞参数 a

9.3618

晶胞参数 b

9.3593

晶胞参数 c

11.2192

α 角

124.00

β 角

124.01

γ 角

70.08

组成

元素组成（原子分数）

组成信息

化学式

Pm3Pr2Dy5

6.00 · 30.0%

4.00 · 20.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.1879

eV/atom

形成能

0.1820

eV/atom

校正后总能量

-90.0364

原始总能量

-90.0364

电子结构

间接带隙

0.0000

直接带隙

0.0037

费米能级态密度

32.4952

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_183_spg15

分解产物

PmPr3Dy4 Pm3PrDy4

计算时间

2023-06-25 05:38:13.753132

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: agm005602433).

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 agm005602433
data_agm005602433
_cell_length_a     9.36180
_cell_length_b     9.35931
_cell_length_c     11.21925
_cell_angle_alpha  124.00396
_cell_angle_beta   124.00904
_cell_angle_gamma  70.08131
_cell_volume       674.98001
_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 0.22697 0.97697 0.95394 1.00000
  Pm2 Pm 0.77303 0.02303 0.04606 1.00000
  Pm3 Pm 0.72467 0.48421 0.25485 1.00000
  Pm4 Pm 0.27533 0.51579 0.74515 1.00000
  Pm5 Pm 0.03018 0.77064 0.25485 1.00000
  Pm6 Pm 0.96982 0.22936 0.74515 1.00000
  Pr1 Pr 0.76750 0.02629 0.74752 1.00000
  Pr2 Pr 0.23250 0.97371 0.25248 1.00000
  Pr3 Pr 0.48003 0.72123 0.74752 1.00000
  Pr4 Pr 0.51997 0.27877 0.25248 1.00000
  Dy1 Dy 0.27114 0.52114 0.04227 1.00000
  Dy2 Dy 0.72886 0.47886 0.95773 1.00000
  Dy3 Dy 0.02752 0.77752 0.55504 1.00000
  Dy4 Dy 0.52519 0.27519 0.55038 1.00000
  Dy5 Dy 0.97248 0.22248 0.44496 1.00000
  Dy6 Dy 0.47481 0.72481 0.44962 1.00000
  Dy7 Dy 0.87701 0.62321 0.73460 1.00000
  Dy8 Dy 0.12299 0.37679 0.26540 1.00000
  Dy9 Dy 0.35759 0.11139 0.73460 1.00000
  Dy10 Dy 0.64241 0.88861 0.26540 1.00000

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