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Pr2Sm(YS2)3

Alexandria ALEX

Alex-ID: agm004600564 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Sm(YS2)3
Alex-ID
agm004600564
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
270.82
ų
晶胞参数 a
3.9650
Å
晶胞参数 b
8.0688
Å
晶胞参数 c
8.9560
Å
α 角
103.89
°
β 角
102.79
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Sm(YS2)3
Pr
2.00 · 16.7%
Sm
1.00 · 8.3%
Y
3.00 · 25.0%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0059
eV/atom
形成能
-2.3438
eV/atom
校正后总能量
-86.5703
eV
原始总能量
-82.5895
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0500
eV
费米能级态密度
5.1801
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

SmYS2 PrY4S5 Pr4YS5

计算时间

2022-06-30 05:07:53.670658

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: agm004600564).

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 agm004600564
data_agm004600564
_cell_length_a     3.96497
_cell_length_b     8.06885
_cell_length_c     8.95605
_cell_angle_alpha  103.89436
_cell_angle_beta   102.78876
_cell_angle_gamma  90.00000
_cell_volume       270.81707
_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 0.83306 0.66599 0.66612 1.00000
  Pr2 Pr 0.16694 0.33401 0.33388 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83233 0.16654 0.66467 1.00000
  Y3 Y 0.16767 0.83346 0.33533 1.00000
  S1 S 0.33184 0.92787 0.66369 1.00000
  S2 S 0.66262 0.59339 0.32524 1.00000
  S3 S 0.66816 0.07213 0.33631 1.00000
  S4 S 0.99586 0.25403 0.99171 1.00000
  S5 S 0.00414 0.74597 0.00829 1.00000
  S6 S 0.33738 0.40661 0.67476 1.00000
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