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Pr3Sm4Y

Alexandria ALEX

Alex-ID: agm055898705 · 空间群: Pmn2_1 (#31)

基础信息

化学式
Pr3Sm4Y
Alex-ID
agm055898705
元素数
3
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
551.45
ų
晶胞参数 a
6.3462
Å
晶胞参数 b
7.3418
Å
晶胞参数 c
11.8357
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Sm4Y
Pr
6.00 · 37.5%
Sm
8.00 · 50.0%
Y
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0076
eV/atom
形成能
0.0034
eV/atom
校正后总能量
-79.3628
eV
原始总能量
-79.3628
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0254
eV
费米能级态密度
20.0279
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_359_spg31

分解产物

PrSm4 Pr PrY2

计算时间

2024-12-24 02:22:01

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: agm055898705).

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 agm055898705
data_agm055898705
_cell_length_a     6.34618
_cell_length_b     7.34183
_cell_length_c     11.83569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       551.45493
_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 0.66791 0.31081 0.50000 1.00000
  Pr2 Pr 0.50016 0.06107 0.25070 1.00000
  Pr3 Pr 0.49984 0.56107 0.24930 1.00000
  Pr4 Pr 0.33209 0.81081 0.00000 1.00000
  Pr5 Pr 0.49984 0.56107 0.75070 1.00000
  Pr6 Pr 0.50016 0.06107 0.74930 1.00000
  Sm1 Sm 0.66757 0.81105 0.50000 1.00000
  Sm2 Sm 0.16674 0.56087 0.50000 1.00000
  Sm3 Sm 0.99949 0.81017 0.25056 1.00000
  Sm4 Sm 0.00051 0.31017 0.24944 1.00000
  Sm5 Sm 0.83326 0.06087 0.00000 1.00000
  Sm6 Sm 0.33243 0.31105 0.00000 1.00000
  Sm7 Sm 0.00051 0.31017 0.75056 1.00000
  Sm8 Sm 0.99949 0.81017 0.74944 1.00000
  Y1 Y 0.16689 0.05943 0.50000 1.00000
  Y2 Y 0.83311 0.55943 0.00000 1.00000
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