Pr12YEr2

Alexandria ALEX

Alex-ID: agm005774068 · 空间群: Cmme (#67)

Alexandria Database API

基础信息

化学式

Pr12YEr2

Alex-ID

agm005774068

元素数

位点数

空间群

Cmme (#67)

晶系

orthorhombic

体积

1,072.84

Å³

晶胞参数 a

6.8977

晶胞参数 b

6.8977

晶胞参数 c

25.2164

α 角

90.00

β 角

90.00

γ 角

116.59

组成

元素组成（原子分数）

组成信息

化学式

Pr12YEr2

24.00 · 80.0%

2.00 · 6.7%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.1600

eV/atom

形成能

0.1585

eV/atom

校正后总能量

-141.2381

原始总能量

-141.2381

电子结构

间接带隙

0.0000

直接带隙

0.0033

费米能级态密度

43.8990

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C12_71_spg67

分解产物

YEr5 Pr PrY2

计算时间

2023-07-20 13:45:56.597832

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: agm005774068).

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 agm005774068
data_agm005774068
_cell_length_a     6.89767
_cell_length_b     6.89767
_cell_length_c     25.21642
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99999
_cell_angle_gamma  116.59134
_cell_volume       1072.83808
_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 0.50000 0.50000 0.80148 1.00000
  Pr2 Pr 0.00000 0.00000 0.80148 1.00000
  Pr3 Pr 0.75206 0.74794 0.92651 1.00000
  Pr4 Pr 0.25146 0.75146 0.86874 1.00000
  Pr5 Pr 0.00000 0.00000 0.32394 1.00000
  Pr6 Pr 0.24854 0.74854 0.13126 1.00000
  Pr7 Pr 0.76961 0.26961 0.58575 1.00000
  Pr8 Pr 0.50000 0.50000 0.32394 1.00000
  Pr9 Pr 0.24794 0.25206 0.92651 1.00000
  Pr10 Pr 0.74794 0.75206 0.07349 1.00000
  Pr11 Pr 0.27416 0.22584 0.56031 1.00000
  Pr12 Pr 0.73039 0.23039 0.41425 1.00000
  Pr13 Pr 1.00000 1.00000 0.67606 1.00000
  Pr14 Pr 0.22584 0.27416 0.43969 1.00000
  Pr15 Pr 0.25206 0.24794 0.07349 1.00000
  Pr16 Pr 0.77416 0.72584 0.43969 1.00000
  Pr17 Pr 0.72584 0.77416 0.56031 1.00000
  Pr18 Pr 1.00000 1.00000 0.19852 1.00000
  Pr19 Pr 0.23039 0.73039 0.58575 1.00000
  Pr20 Pr 0.50000 0.50000 0.67606 1.00000
  Pr21 Pr 0.74854 0.24854 0.86874 1.00000
  Pr22 Pr 0.50000 0.50000 0.19852 1.00000
  Pr23 Pr 0.26961 0.76961 0.41425 1.00000
  Pr24 Pr 0.75146 0.25146 0.13126 1.00000
  Y1 Y 0.50000 0.00000 0.99905 1.00000
  Y2 Y 1.00000 0.50000 0.00095 1.00000
  Er1 Er 0.50000 1.00000 0.26727 1.00000
  Er2 Er 1.00000 0.50000 0.27072 1.00000
  Er3 Er 0.00000 0.50000 0.73273 1.00000
  Er4 Er 0.50000 0.00000 0.72928 1.00000

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