La5(Pr6Y)2

Alexandria ALEX

Alex-ID: agm005647825 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

La5(Pr6Y)2

Alex-ID

agm005647825

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

691.28

Å³

晶胞参数 a

11.9070

晶胞参数 b

8.9424

晶胞参数 c

9.6801

α 角

70.91

β 角

90.00

γ 角

131.74

组成

元素组成（原子分数）

组成信息

化学式

La5(Pr6Y)2

5.00 · 26.3%

12.00 · 63.2%

2.00 · 10.5%

能量与稳定性

凸包上方能量

0.1046

eV/atom

形成能

0.0986

eV/atom

校正后总能量

-93.0963

原始总能量

-93.0963

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

28.9620

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C12_218_spg12

分解产物

La3Pr5 PrY2 Pr

计算时间

2023-06-26 14:55:31.245807

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: agm005647825).

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 agm005647825
data_agm005647825
_cell_length_a     11.90698
_cell_length_b     8.94240
_cell_length_c     9.68010
_cell_angle_alpha  70.91128
_cell_angle_beta   90.00001
_cell_angle_gamma  131.74064
_cell_volume       691.27657
_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
  La1 La 0.19250 0.38499 0.67312 1.00000
  La2 La 0.31344 0.62687 0.22714 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.68656 0.37313 0.77286 1.00000
  La5 La 0.80750 0.61501 0.32688 1.00000
  Pr1 Pr 0.11834 0.23667 0.05503 1.00000
  Pr2 Pr 0.05289 0.61128 0.80801 1.00000
  Pr3 Pr 0.55839 0.61128 0.80801 1.00000
  Pr4 Pr 0.17233 0.78863 0.41914 1.00000
  Pr5 Pr 0.61630 0.78863 0.41914 1.00000
  Pr6 Pr 0.42400 0.84800 0.79013 1.00000
  Pr7 Pr 0.57600 0.15200 0.20987 1.00000
  Pr8 Pr 0.82767 0.21137 0.58086 1.00000
  Pr9 Pr 0.38370 0.21137 0.58086 1.00000
  Pr10 Pr 0.94711 0.38872 0.19199 1.00000
  Pr11 Pr 0.44161 0.38872 0.19199 1.00000
  Pr12 Pr 0.88166 0.76333 0.94497 1.00000
  Y1 Y 0.73470 1.00000 0.00000 1.00000
  Y2 Y 0.26530 0.00000 1.00000 1.00000

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