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Pr8Nd5Th

Alexandria ALEX

Alex-ID: agm006111964 · 空间群: P1 (#1)

基础信息

化学式
Pr8Nd5Th
Alex-ID
agm006111964
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
500.02
ų
晶胞参数 a
8.2787
Å
晶胞参数 b
9.7828
Å
晶胞参数 c
7.3846
Å
α 角
100.90
°
β 角
102.94
°
γ 角
115.04
°

组成

元素组成(原子分数)
组成信息
化学式
Pr8Nd5Th
Pr
8.00 · 57.1%
Nd
5.00 · 35.7%
Th
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.0294
eV/atom
形成能
0.0293
eV/atom
校正后总能量
-69.1462
eV
原始总能量
-69.1462
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
21.7465
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_167_spg1

分解产物

Pr PrNd2 Th

计算时间

2023-08-11 08:05:14.281358

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: agm006111964).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006111964
data_agm006111964
_cell_length_a     8.27870
_cell_length_b     9.78275
_cell_length_c     7.38461
_cell_angle_alpha  100.90426
_cell_angle_beta   102.94455
_cell_angle_gamma  115.04213
_cell_volume       500.01932
_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 0.05931 0.67791 0.97950 1.00000
  Pr2 Pr 0.19477 0.11087 0.62526 1.00000
  Pr3 Pr 0.91596 0.25476 0.34578 1.00000
  Pr4 Pr 0.62012 0.39343 0.04847 1.00000
  Pr5 Pr 0.33967 0.53592 0.26795 1.00000
  Pr6 Pr 0.48355 0.96017 0.91010 1.00000
  Pr7 Pr 0.61896 0.39349 0.55627 1.00000
  Pr8 Pr 0.05822 0.67863 0.48720 1.00000
  Nd1 Nd 0.91736 0.25424 0.83753 1.00000
  Nd2 Nd 0.76226 0.81639 0.18959 1.00000
  Nd3 Nd 0.76151 0.81728 0.69847 1.00000
  Nd4 Nd 0.48384 0.96525 0.41152 1.00000
  Nd5 Nd 0.19466 0.10557 0.12406 1.00000
  Th1 Th 0.33980 0.53610 0.76829 1.00000
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