Pr12Nd2Y7

Alexandria ALEX

Alex-ID: agm005663702 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Pr12Nd2Y7

Alex-ID

agm005663702

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

734.47

Å³

晶胞参数 a

3.6046

晶胞参数 b

15.3389

晶胞参数 c

15.3389

α 角

120.00

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

Pr12Nd2Y7

12.00 · 57.1%

2.00 · 9.5%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0501

eV/atom

形成能

0.0446

eV/atom

校正后总能量

-111.2576

原始总能量

-111.2576

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

34.1812

总磁矩

0.0001

μB

其他信息

原型 ID

A2B7C12_15_spg174

分解产物

Pr3NdY4 Pr3Nd3Y2 Pr

计算时间

2023-06-21 09:41:46.885229

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: agm005663702).

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 agm005663702
data_agm005663702
_cell_length_a     3.60459
_cell_length_b     15.33885
_cell_length_c     15.33885
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       734.46759
_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 0.86848 0.58634 1.00000
  Pr2 Pr 0.50000 0.71785 0.13152 1.00000
  Pr3 Pr 0.50000 0.41366 0.28215 1.00000
  Pr4 Pr 0.50000 0.27065 0.84007 1.00000
  Pr5 Pr 0.50000 0.56942 0.72935 1.00000
  Pr6 Pr 0.50000 0.15993 0.43058 1.00000
  Pr7 Pr 0.00000 0.08207 0.59868 1.00000
  Pr8 Pr 0.00000 0.51661 0.91793 1.00000
  Pr9 Pr 0.00000 0.40132 0.48339 1.00000
  Pr10 Pr 0.00000 0.79528 0.74959 1.00000
  Pr11 Pr 0.00000 0.95431 0.20472 1.00000
  Pr12 Pr 0.00000 0.25041 0.04569 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.66667 0.33333 1.00000
  Y1 Y 0.00000 0.33333 0.66667 1.00000
  Y2 Y 0.00000 0.04669 0.81086 1.00000
  Y3 Y 0.00000 0.76417 0.95331 1.00000
  Y4 Y 0.00000 0.18914 0.23583 1.00000
  Y5 Y 0.50000 0.62081 0.52137 1.00000
  Y6 Y 0.50000 0.90056 0.37919 1.00000
  Y7 Y 0.50000 0.47863 0.09944 1.00000

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