Pr3Nd(ThSb3)2

Alexandria ALEX

Alex-ID: agm040900697 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pr3Nd(ThSb3)2

Alex-ID

agm040900697

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

395.71

Å³

晶胞参数 a

10.1318

晶胞参数 b

10.1318

晶胞参数 c

9.0750

α 角

77.10

β 角

102.90

γ 角

154.13

组成

元素组成（原子分数）

组成信息

化学式

Pr3Nd(ThSb3)2

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0022

eV/atom

形成能

-1.1155

eV/atom

校正后总能量

-72.0887

原始总能量

-72.0887

电子结构

间接带隙

0.0000

直接带隙

0.0047

费米能级态密度

4.1604

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

Pr3Nd(ThSb3)2

计算时间

2024-12-09 14:54:33

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: agm040900697).

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

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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 agm040900697
data_agm040900697
_cell_length_a     10.13184
_cell_length_b     10.13184
_cell_length_c     9.07496
_cell_angle_alpha  77.09836
_cell_angle_beta   102.90164
_cell_angle_gamma  154.12716
_cell_volume       395.70801
_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 0.50000 1.00000
  Pr2 Pr 0.16562 0.83438 0.33386 1.00000
  Pr3 Pr 0.83438 0.16562 0.66614 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.83365 0.16635 0.16820 1.00000
  Th2 Th 0.16635 0.83365 0.83180 1.00000
  Sb1 Sb 0.66709 0.33291 0.08070 1.00000
  Sb2 Sb 0.66698 0.33302 0.58615 1.00000
  Sb3 Sb 0.33291 0.66709 0.91930 1.00000
  Sb4 Sb 0.00142 0.99858 0.75253 1.00000
  Sb5 Sb 0.99858 0.00142 0.24747 1.00000
  Sb6 Sb 0.33302 0.66698 0.41385 1.00000

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