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PrSmDyY

Alexandria ALEX

Alex-ID: agm005178751 · 空间群: I-4m2 (#119)

基础信息

化学式
PrSmDyY
Alex-ID
agm005178751
元素数
4
位点数
4
空间群
I-4m2 (#119)
晶系
tetragonal
体积
133.77
ų
晶胞参数 a
5.1259
Å
晶胞参数 b
5.1246
Å
晶胞参数 c
6.2503
Å
α 角
114.20
°
β 角
114.21
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrSmDyY
Pr
1.00 · 25.0%
Sm
1.00 · 25.0%
Dy
1.00 · 25.0%
Y
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0272
eV/atom
形成能
0.0211
eV/atom
校正后总能量
-20.4900
eV
原始总能量
-20.4900
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
5.7591
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_59_spg119

分解产物

PrSmY4 PrDyY PrSm4 SmDy5

计算时间

2022-07-10 19:38:36.830950

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: agm005178751).

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 agm005178751
data_agm005178751
_cell_length_a     5.12595
_cell_length_b     5.12461
_cell_length_c     6.25025
_cell_angle_alpha  114.20181
_cell_angle_beta   114.20856
_cell_angle_gamma  90.00000
_cell_volume       133.76673
_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 0.19571 0.69571 0.39142 1.00000
  Sm1 Sm 0.94558 0.94558 0.89115 1.00000
  Dy1 Dy 0.44550 0.44550 0.89100 1.00000
  Y1 Y 0.69541 0.19541 0.39083 1.00000
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