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Pr3Fe7Tc2

Alexandria ALEX

Alex-ID: agm025328024 · 空间群: R-3m (#166)

基础信息

化学式
Pr3Fe7Tc2
Alex-ID
agm025328024
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
200.56
ų
晶胞参数 a
5.2052
Å
晶胞参数 b
5.2052
Å
晶胞参数 c
9.0611
Å
α 角
73.29
°
β 角
106.71
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Fe7Tc2
Pr
3.00 · 25.0%
Fe
7.00 · 58.3%
Tc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1199
eV/atom
形成能
0.1199
eV/atom
校正后总能量
-92.8842
eV
原始总能量
-92.8842
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
13.4204
总磁矩
14.1248
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Pr Fe Tc

计算时间

2025-05-16 04:29:33

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: agm025328024).

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 agm025328024
data_agm025328024
_cell_length_a     5.20525
_cell_length_b     5.20525
_cell_length_c     9.06115
_cell_angle_alpha  73.29049
_cell_angle_beta   106.70951
_cell_angle_gamma  119.99775
_cell_volume       200.56106
_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 0.14136 0.85864 0.42422 1.00000
  Pr3 Pr 0.85864 0.14136 0.57578 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.57926 0.91214 0.24673 1.00000
  Fe3 Fe 0.57931 0.42069 0.24668 1.00000
  Fe4 Fe 0.08786 0.42074 0.24673 1.00000
  Fe5 Fe 0.42074 0.08786 0.75327 1.00000
  Fe6 Fe 0.91214 0.57926 0.75327 1.00000
  Fe7 Fe 0.42069 0.57931 0.75332 1.00000
  Tc1 Tc 0.33120 0.66880 0.99363 1.00000
  Tc2 Tc 0.66880 0.33120 0.00637 1.00000
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