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PmSmDyEr3

Alexandria ALEX

Alex-ID: agm050739643 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
PmSmDyEr3
Alex-ID
agm050739643
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
382.46
ų
晶胞参数 a
9.5298
Å
晶胞参数 b
3.5873
Å
晶胞参数 c
11.9265
Å
α 角
90.00
°
β 角
110.28
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PmSmDyEr3
Pm
2.00 · 16.7%
Sm
2.00 · 16.7%
Dy
2.00 · 16.7%
Er
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0086
eV/atom
形成能
0.0019
eV/atom
校正后总能量
-55.5099
eV
原始总能量
-55.5099
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0281
eV
费米能级态密度
16.1422
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_26_spg2

分解产物

PmDyEr4 Sm2DyEr6 PmSm3Dy4 Pm2SmEr6

计算时间

2025-01-21 17:31:48

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: agm050739643).

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 agm050739643
data_agm050739643
_cell_length_a     9.52983
_cell_length_b     3.58730
_cell_length_c     11.92646
_cell_angle_alpha  90.00000
_cell_angle_beta   110.27670
_cell_angle_gamma  90.00000
_cell_volume       382.45611
_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 0.37036 0.25000 0.87260 1.00000
  Pm2 Pm 0.62964 0.75000 0.12740 1.00000
  Sm1 Sm 0.68234 0.75000 0.84516 1.00000
  Sm2 Sm 0.31766 0.25000 0.15484 1.00000
  Dy1 Dy 0.87569 0.25000 0.37758 1.00000
  Dy2 Dy 0.12431 0.75000 0.62242 1.00000
  Er1 Er 0.93508 0.25000 0.09886 1.00000
  Er2 Er 0.56883 0.75000 0.40542 1.00000
  Er3 Er 0.17948 0.75000 0.34851 1.00000
  Er4 Er 0.06492 0.75000 0.90114 1.00000
  Er5 Er 0.82052 0.25000 0.65149 1.00000
  Er6 Er 0.43117 0.25000 0.59458 1.00000
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