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Pr2Nd4Tl5

Alexandria ALEX

Alex-ID: agm003366151 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
Pr2Nd4Tl5
Alex-ID
agm003366151
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
400.65
ų
晶胞参数 a
6.7947
Å
晶胞参数 b
6.6332
Å
晶胞参数 c
10.8933
Å
α 角
80.81
°
β 角
71.83
°
γ 角
59.19
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Nd4Tl5
Pr
2.00 · 18.2%
Nd
4.00 · 36.4%
Tl
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.3244
eV/atom
形成能
-0.0405
eV/atom
校正后总能量
-40.9343
eV
原始总能量
-40.9343
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
19.0523
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_289_spg69

分解产物

Pr3NdTl4 Nd5Tl3 PrNdTl2

计算时间

2022-02-05 12:58:02.726495

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: agm003366151).

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 agm003366151
data_agm003366151
_cell_length_a     6.79474
_cell_length_b     6.63324
_cell_length_c     10.89327
_cell_angle_alpha  80.80845
_cell_angle_beta   71.82756
_cell_angle_gamma  59.19130
_cell_volume       400.65465
_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 0.80601 1.00000 0.38798 1.00000
  Pr2 Pr 0.19399 0.00000 0.61202 1.00000
  Nd1 Nd 0.47059 0.31835 0.74046 1.00000
  Nd2 Nd 0.52941 0.68165 0.25954 1.00000
  Nd3 Nd 0.21105 0.31835 0.25954 1.00000
  Nd4 Nd 0.78895 0.68165 0.74046 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.25000 0.50000 0.50000 1.00000
  Tl5 Tl 0.75000 0.50000 0.50000 1.00000
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