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Pr3Sm2Dy6Er

Alexandria ALEX

Alex-ID: agm004658317 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr3Sm2Dy6Er
Alex-ID
agm004658317
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
393.94
ų
晶胞参数 a
6.2376
Å
晶胞参数 b
6.2376
Å
晶胞参数 c
11.8719
Å
α 角
95.01
°
β 角
95.01
°
γ 角
119.99
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3Sm2Dy6Er
Pr
3.00 · 25.0%
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%
Er
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0231
eV/atom
形成能
0.0190
eV/atom
校正后总能量
-55.7558
eV
原始总能量
-55.7558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
14.9442
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

Pr3SmDy4 Sm2DyEr6 PrSm4 SmDy5

计算时间

2022-06-28 21:42:33.482755

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: agm004658317).

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 agm004658317
data_agm004658317
_cell_length_a     6.23762
_cell_length_b     6.23762
_cell_length_c     11.87192
_cell_angle_alpha  95.01023
_cell_angle_beta   95.01023
_cell_angle_gamma  119.98500
_cell_volume       393.93954
_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
  Pr1 Pr 0.16668 0.83332 0.50000 1.00000
  Pr2 Pr 0.83332 0.16668 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.33350 0.66650 0.00000 1.00000
  Sm2 Sm 0.66650 0.33350 0.00000 1.00000
  Dy1 Dy 0.91768 0.58488 0.75310 1.00000
  Dy2 Dy 0.74966 0.74966 0.24706 1.00000
  Dy3 Dy 0.08232 0.41512 0.24690 1.00000
  Dy4 Dy 0.58488 0.91768 0.75310 1.00000
  Dy5 Dy 0.25034 0.25034 0.75294 1.00000
  Dy6 Dy 0.41512 0.08232 0.24690 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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