Pr7Sm3Y

Alexandria ALEX

Alex-ID: agm005973409 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Pr7Sm3Y

Alex-ID

agm005973409

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

818.72

Å³

晶胞参数 a

10.4440

晶胞参数 b

10.4448

晶胞参数 c

12.7586

α 角

114.29

β 角

65.71

γ 角

139.10

组成

元素组成（原子分数）

组成信息

化学式

Pr7Sm3Y

14.00 · 63.6%

6.00 · 27.3%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.1855

eV/atom

形成能

0.1829

eV/atom

校正后总能量

-104.2184

原始总能量

-104.2184

电子结构

间接带隙

0.0000

直接带隙

0.0051

费米能级态密度

34.3863

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_304_spg15

分解产物

PrSm4 Pr PrY2

计算时间

2023-08-13 03:47:07.777688

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: agm005973409).

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 agm005973409
data_agm005973409
_cell_length_a     10.44400
_cell_length_b     10.44479
_cell_length_c     12.75856
_cell_angle_alpha  114.29446
_cell_angle_beta   65.70592
_cell_angle_gamma  139.09888
_cell_volume       818.72134
_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 0.16230 0.84599 0.22618 1.00000
  Pr2 Pr 0.15404 0.83771 0.72618 1.00000
  Pr3 Pr 0.08627 0.42039 0.52833 1.00000
  Pr4 Pr 0.08304 0.41958 0.02954 1.00000
  Pr5 Pr 0.57954 0.91367 0.02833 1.00000
  Pr6 Pr 0.58034 0.91689 0.52956 1.00000
  Pr7 Pr 0.28309 0.28309 0.74999 1.00000
  Pr8 Pr 0.71691 0.71691 0.25001 1.00000
  Pr9 Pr 0.42046 0.08633 0.97167 1.00000
  Pr10 Pr 0.41966 0.08311 0.47044 1.00000
  Pr11 Pr 0.91696 0.58042 0.97046 1.00000
  Pr12 Pr 0.91373 0.57961 0.47167 1.00000
  Pr13 Pr 0.84596 0.16229 0.27382 1.00000
  Pr14 Pr 0.83770 0.15401 0.77382 1.00000
  Sm1 Sm 0.33021 0.66840 0.77441 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.33159 0.66977 0.27441 1.00000
  Sm5 Sm 0.66841 0.33023 0.72559 1.00000
  Sm6 Sm 0.66979 0.33160 0.22559 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000

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