Sm2YP3

Alexandria ALEX

Alex-ID: agm034255799 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Sm2YP3

Alex-ID

agm034255799

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

574.61

Å³

晶胞参数 a

13.5137

晶胞参数 b

12.8894

晶胞参数 c

7.0573

α 角

79.45

β 角

69.66

γ 角

30.89

组成

元素组成（原子分数）

组成信息

化学式

Sm2YP3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0019

eV/atom

形成能

-1.5879

eV/atom

校正后总能量

-166.6682

原始总能量

-166.6682

电子结构

间接带隙

0.0000

直接带隙

0.0018

费米能级态密度

2.5471

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

YP SmP

计算时间

2025-02-06 08:35:07

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: agm034255799).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm034255799
data_agm034255799
_cell_length_a     13.51373
_cell_length_b     12.88944
_cell_length_c     7.05732
_cell_angle_alpha  79.44602
_cell_angle_beta   69.66351
_cell_angle_gamma  30.89047
_cell_volume       574.61384
_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
  Sm1 Sm 0.99972 0.99972 0.50028 1.00000
  Sm2 Sm 0.41689 0.41689 0.58311 1.00000
  Sm3 Sm 0.83311 0.83311 0.66689 1.00000
  Sm4 Sm 0.25028 0.25028 0.74972 1.00000
  Sm5 Sm 0.74972 0.74972 0.25028 1.00000
  Sm6 Sm 0.66689 0.66689 0.83311 1.00000
  Sm7 Sm 0.58311 0.58311 0.41689 1.00000
  Sm8 Sm 0.50028 0.50028 0.99972 1.00000
  Y1 Y 0.91660 0.91660 0.08340 1.00000
  Y2 Y 0.33340 0.33340 0.16660 1.00000
  Y3 Y 0.16660 0.16660 0.33340 1.00000
  Y4 Y 0.08340 0.08340 0.91660 1.00000
  P1 P 0.66585 0.16607 0.83784 1.00000
  P2 P 0.16607 0.66585 0.33024 1.00000
  P3 P 0.58415 0.08393 0.41216 1.00000
  P4 P 0.08393 0.58415 0.91976 1.00000
  P5 P 0.49603 0.00397 0.00397 1.00000
  P6 P 0.00397 0.49603 0.49603 1.00000
  P7 P 0.91976 0.41216 0.08393 1.00000
  P8 P 0.41216 0.91976 0.58415 1.00000
  P9 P 0.33024 0.83784 0.16607 1.00000
  P10 P 0.83784 0.33024 0.66585 1.00000
  P11 P 0.75397 0.24603 0.24603 1.00000
  P12 P 0.24603 0.75397 0.75397 1.00000

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