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Pr3Al7Tc2

Alexandria ALEX

Alex-ID: agm025964591 · 空间群: R-3m (#166)

基础信息

化学式
Pr3Al7Tc2
Alex-ID
agm025964591
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
242.47
ų
晶胞参数 a
9.4658
Å
晶胞参数 b
9.4658
Å
晶胞参数 c
9.4658
Å
α 角
34.48
°
β 角
34.48
°
γ 角
34.48
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Al7Tc2
Pr
3.00 · 25.0%
Al
7.00 · 58.3%
Tc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0948
eV/atom
形成能
-0.3753
eV/atom
校正后总能量
-65.8059
eV
原始总能量
-65.8059
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
10.2215
总磁矩
0.0002
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

PrAl2 AlTc2

计算时间

2025-05-15 09:56:55

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: agm025964591).

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 agm025964591
data_agm025964591
_cell_length_a     9.46584
_cell_length_b     9.46584
_cell_length_c     9.46584
_cell_angle_alpha  34.47770
_cell_angle_beta   34.47770
_cell_angle_gamma  34.47770
_cell_volume       242.46586
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.14711 0.14711 0.14711 1.00000
  Pr3 Pr 0.85289 0.85289 0.85289 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.07428 0.57775 0.57775 1.00000
  Al3 Al 0.57775 0.57775 0.07428 1.00000
  Al4 Al 0.57775 0.07428 0.57775 1.00000
  Al5 Al 0.92572 0.42225 0.42225 1.00000
  Al6 Al 0.42225 0.92572 0.42225 1.00000
  Al7 Al 0.42225 0.42225 0.92572 1.00000
  Tc1 Tc 0.33427 0.33427 0.33427 1.00000
  Tc2 Tc 0.66573 0.66573 0.66573 1.00000
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