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Pr5NdTe6

Alexandria ALEX

Alex-ID: agm031925609 · 空间群: C2/m (#12)

基础信息

化学式
Pr5NdTe6
Alex-ID
agm031925609
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
393.71
ų
晶胞参数 a
10.1122
Å
晶胞参数 b
10.1122
Å
晶胞参数 c
9.0612
Å
α 角
77.06
°
β 角
102.94
°
γ 角
154.11
°

组成

元素组成(原子分数)
组成信息
化学式
Pr5NdTe6
Pr
5.00 · 41.7%
Nd
1.00 · 8.3%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-1.4352
eV/atom
校正后总能量
-64.7647
eV
原始总能量
-64.7647
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
8.1797
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

NdTe PrTe

计算时间

2025-01-03 19:20:10

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: agm031925609).

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 agm031925609
data_agm031925609
_cell_length_a     10.11222
_cell_length_b     10.11222
_cell_length_c     9.06122
_cell_angle_alpha  77.05626
_cell_angle_beta   102.94374
_cell_angle_gamma  154.11276
_cell_volume       393.71322
_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 0.16693 0.83307 0.33396 1.00000
  Pr2 Pr 0.83307 0.16693 0.66604 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.16750 0.83250 0.83369 1.00000
  Pr5 Pr 0.83250 0.16750 0.16631 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.66567 0.33433 0.08301 1.00000
  Te2 Te 0.33348 0.66652 0.41649 1.00000
  Te3 Te 0.33433 0.66567 0.91699 1.00000
  Te4 Te 0.00028 0.99972 0.75188 1.00000
  Te5 Te 0.99972 0.00028 0.24812 1.00000
  Te6 Te 0.66652 0.33348 0.58351 1.00000
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