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Pr4Nd5Th2

Alexandria ALEX

Alex-ID: agm005647585 · 空间群: P2/m (#10)

基础信息

化学式
Pr4Nd5Th2
Alex-ID
agm005647585
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
389.96
ų
晶胞参数 a
3.5410
Å
晶胞参数 b
9.1269
Å
晶胞参数 c
12.0981
Å
α 角
85.84
°
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
Pr4Nd5Th2
Pr
4.00 · 36.4%
Nd
5.00 · 45.5%
Th
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1352
eV/atom
形成能
0.1350
eV/atom
校正后总能量
-56.3574
eV
原始总能量
-56.3574
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
18.3469
总磁矩
0.0003
μB

其他信息

原型 ID

A2B4C5_19_spg10

分解产物

Pr PrNd2 Th

计算时间

2023-06-22 10:37:42.755939

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: agm005647585).

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 agm005647585
data_agm005647585
_cell_length_a     3.54099
_cell_length_b     9.12691
_cell_length_c     12.09809
_cell_angle_alpha  85.84307
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.96135
_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 0.30362 0.54784 1.00000
  Pr2 Pr 0.50000 0.84526 0.89556 1.00000
  Pr3 Pr 0.50000 0.69638 0.45216 1.00000
  Pr4 Pr 0.50000 0.15474 0.10444 1.00000
  Nd1 Nd 0.00000 0.41846 0.28595 1.00000
  Nd2 Nd 0.00000 0.80322 0.17131 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.19678 0.82869 1.00000
  Nd5 Nd 0.00000 0.58154 0.71405 1.00000
  Th1 Th 0.00000 0.95329 0.62892 1.00000
  Th2 Th 0.00000 0.04671 0.37108 1.00000
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