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Pr3CuTe2

Alexandria ALEX

Alex-ID: agm005757258 · 空间群: C2/m (#12)

基础信息

化学式
Pr3CuTe2
Alex-ID
agm005757258
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
371.32
ų
晶胞参数 a
7.6114
Å
晶胞参数 b
7.6114
Å
晶胞参数 c
7.8340
Å
α 角
99.44
°
β 角
99.44
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3CuTe2
Pr
6.00 · 50.0%
Cu
2.00 · 16.7%
Te
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0476
eV/atom
形成能
-0.9645
eV/atom
校正后总能量
-61.1637
eV
原始总能量
-61.1637
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
9.6601
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

PrCu PrTe

计算时间

2023-08-17 16:45:57.462310

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: agm005757258).

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 agm005757258
data_agm005757258
_cell_length_a     7.61135
_cell_length_b     7.61135
_cell_length_c     7.83399
_cell_angle_alpha  99.43819
_cell_angle_beta   99.43819
_cell_angle_gamma  119.99476
_cell_volume       371.32399
_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 0.60522 0.93855 0.77066 1.00000
  Pr2 Pr 0.06145 0.39478 0.22934 1.00000
  Pr3 Pr 0.90686 0.58753 0.76484 1.00000
  Pr4 Pr 0.25420 0.24018 0.76484 1.00000
  Pr5 Pr 0.41247 0.09315 0.23516 1.00000
  Pr6 Pr 0.75982 0.74580 0.23516 1.00000
  Cu1 Cu 0.00210 0.99790 1.00000 1.00000
  Cu2 Cu 0.66457 0.33543 1.00000 1.00000
  Te1 Te 0.83334 0.16666 0.50000 1.00000
  Te2 Te 0.33333 0.66666 0.00000 1.00000
  Te3 Te 0.17531 0.82469 0.50000 1.00000
  Te4 Te 0.49136 0.50864 0.50000 1.00000
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