Sm2YPaSb5

Alexandria ALEX

Alex-ID: agm005173349 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Sm2YPaSb5

Alex-ID

agm005173349

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

347.70

Å³

晶胞参数 a

5.4733

晶胞参数 b

5.4733

晶胞参数 c

11.6065

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

Sm2YPaSb5

2.00 · 22.2%

1.00 · 11.1%

5.00 · 55.6%

能量与稳定性

凸包上方能量

0.8002

eV/atom

形成能

-0.1577

eV/atom

校正后总能量

-47.4402

原始总能量

-47.4402

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.8360

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D5_27_spg123

分解产物

Sm3YSb4 SmY3Sb4 PaSb2

计算时间

2023-01-19 21:29:08.618633

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: agm005173349).

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 agm005173349
data_agm005173349
_cell_length_a     5.47334
_cell_length_b     5.47334
_cell_length_c     11.60651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.70096
_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 0.50000 0.50000 0.27351 1.00000
  Sm2 Sm 0.50000 0.50000 0.72649 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.00000 0.75382 1.00000
  Sb4 Sb 0.00000 0.00000 0.24618 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000

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