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PrSm2Y7

Alexandria ALEX

Alex-ID: agm005836620 · 空间群: P-1 (#2)

基础信息

化学式
PrSm2Y7
Alex-ID
agm005836620
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
329.05
ų
晶胞参数 a
8.0328
Å
晶胞参数 b
9.4980
Å
晶胞参数 c
9.5105
Å
α 角
141.73
°
β 角
53.87
°
γ 角
132.38
°

组成

元素组成(原子分数)
组成信息
化学式
PrSm2Y7
Pr
1.00 · 10.0%
Sm
2.00 · 20.0%
Y
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.0280
eV/atom
形成能
0.0197
eV/atom
校正后总能量
-59.2757
eV
原始总能量
-59.2757
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
14.8171
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_314_spg2

分解产物

Sm2Y7 Pr(SmY3)2 PrSmY4

计算时间

2023-07-26 20:18:40.855767

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: agm005836620).

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 agm005836620
data_agm005836620
_cell_length_a     8.03276
_cell_length_b     9.49795
_cell_length_c     9.51046
_cell_angle_alpha  141.72879
_cell_angle_beta   53.86684
_cell_angle_gamma  132.38451
_cell_volume       329.05254
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50080 0.90020 0.59930 1.00000
  Sm2 Sm 0.49920 0.09980 0.40070 1.00000
  Y1 Y 0.99965 0.60015 0.39924 1.00000
  Y2 Y 0.00035 0.39985 0.60076 1.00000
  Y3 Y 0.49868 0.70042 0.80018 1.00000
  Y4 Y 0.50132 0.29958 0.19982 1.00000
  Y5 Y 0.00033 0.80073 0.20085 1.00000
  Y6 Y 0.99967 0.19927 0.79915 1.00000
  Y7 Y 0.50000 0.50000 0.00000 1.00000
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