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Pr2NdTh3

Alexandria ALEX

Alex-ID: agm005678949 · 空间群: C2/m (#12)

基础信息

化学式
Pr2NdTh3
Alex-ID
agm005678949
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
406.27
ų
晶胞参数 a
5.0986
Å
晶胞参数 b
8.0784
Å
晶胞参数 c
11.0050
Å
α 角
72.91
°
β 角
76.61
°
γ 角
71.60
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2NdTh3
Pr
4.00 · 33.3%
Nd
2.00 · 16.7%
Th
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0306
eV/atom
形成能
0.0306
eV/atom
校正后总能量
-72.8481
eV
原始总能量
-72.8481
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
18.1373
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_860_spg12

分解产物

Pr PrNd2 Th

计算时间

2023-08-24 09:32:21.310231

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: agm005678949).

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 agm005678949
data_agm005678949
_cell_length_a     5.09861
_cell_length_b     8.07836
_cell_length_c     11.00498
_cell_angle_alpha  72.90614
_cell_angle_beta   76.60575
_cell_angle_gamma  71.60465
_cell_volume       406.26626
_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 0.46295 0.21153 0.86257 1.00000
  Pr2 Pr 0.53705 0.78847 0.13743 1.00000
  Pr3 Pr 0.20436 0.45354 0.13774 1.00000
  Pr4 Pr 0.79564 0.54646 0.86226 1.00000
  Nd1 Nd 0.12939 0.87948 0.86174 1.00000
  Nd2 Nd 0.87061 0.12052 0.13826 1.00000
  Th1 Th 0.71103 0.96119 0.61675 1.00000
  Th2 Th 0.04452 0.29426 0.61669 1.00000
  Th3 Th 0.37765 0.62787 0.61683 1.00000
  Th4 Th 0.62235 0.37213 0.38317 1.00000
  Th5 Th 0.95548 0.70574 0.38331 1.00000
  Th6 Th 0.28897 0.03881 0.38325 1.00000
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