Pr3(Ni2Sn3)2

Alexandria ALEX

Alex-ID: agm008294965 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Pr3(Ni2Sn3)2

Alex-ID

agm008294965

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

570.45

Å³

晶胞参数 a

4.5578

晶胞参数 b

9.2863

晶胞参数 c

13.6781

α 角

80.19

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

Pr3(Ni2Sn3)2

6.00 · 23.1%

8.00 · 30.8%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5855

eV/atom

校正后总能量

-138.2319

原始总能量

-138.2319

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.7287

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C6_14_spg11

分解产物

Pr3(Ni2Sn3)2

计算时间

2024-09-14 04:18:38.425368

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: agm008294965).

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 agm008294965
data_agm008294965
_cell_length_a     4.55775
_cell_length_b     9.28626
_cell_length_c     13.67813
_cell_angle_alpha  80.18626
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       570.44815
_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 0.75000 0.23547 0.55856 1.00000
  Pr2 Pr 0.75000 0.41157 0.81464 1.00000
  Pr3 Pr 0.25000 0.76453 0.44144 1.00000
  Pr4 Pr 0.25000 0.58843 0.18536 1.00000
  Pr5 Pr 0.25000 0.06750 0.18627 1.00000
  Pr6 Pr 0.75000 0.93250 0.81373 1.00000
  Ni1 Ni 0.25000 0.64503 0.90241 1.00000
  Ni2 Ni 0.75000 0.02595 0.37316 1.00000
  Ni3 Ni 0.25000 0.14953 0.91535 1.00000
  Ni4 Ni 0.25000 0.97405 0.62684 1.00000
  Ni5 Ni 0.75000 0.35497 0.09759 1.00000
  Ni6 Ni 0.75000 0.85047 0.08465 1.00000
  Ni7 Ni 0.25000 0.46276 0.62750 1.00000
  Ni8 Ni 0.75000 0.53724 0.37250 1.00000
  Sn1 Sn 0.25000 0.42925 0.42863 1.00000
  Sn2 Sn 0.25000 0.87336 0.99437 1.00000
  Sn3 Sn 0.25000 0.10696 0.42851 1.00000
  Sn4 Sn 0.75000 0.30346 0.28494 1.00000
  Sn5 Sn 0.25000 0.69654 0.71506 1.00000
  Sn6 Sn 0.25000 0.19329 0.72787 1.00000
  Sn7 Sn 0.75000 0.12664 0.00563 1.00000
  Sn8 Sn 0.75000 0.80671 0.27213 1.00000
  Sn9 Sn 0.75000 0.62368 0.99609 1.00000
  Sn10 Sn 0.75000 0.89304 0.57149 1.00000
  Sn11 Sn 0.25000 0.37632 0.00391 1.00000
  Sn12 Sn 0.75000 0.57075 0.57137 1.00000

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