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PrTc3Sb5

Alexandria ALEX

Alex-ID: agm072617469 · 空间群: P6/mmm (#191)

基础信息

化学式
PrTc3Sb5
Alex-ID
agm072617469
元素数
3
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
221.16
ų
晶胞参数 a
5.6191
Å
晶胞参数 b
5.6191
Å
晶胞参数 c
8.0878
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrTc3Sb5
Pr
1.00 · 11.1%
Tc
3.00 · 33.3%
Sb
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.4050
eV/atom
形成能
0.1135
eV/atom
校正后总能量
-55.4728
eV
原始总能量
-55.4728
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
12.5529
总磁矩
3.8063
μB

其他信息

原型 ID

AB3C5_1256_spg191

分解产物

Tc3Sb4 PrTcSb3 Tc

计算时间

2024-09-24 22:07:35.223509

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: agm072617469).

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 agm072617469
data_agm072617469
_cell_length_a     5.61914
_cell_length_b     5.61914
_cell_length_c     8.08778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.15667
_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
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.66667 0.33333 0.78101 1.00000
  Sb3 Sb 0.33333 0.66667 0.21899 1.00000
  Sb4 Sb 0.33333 0.66667 0.78101 1.00000
  Sb5 Sb 0.66667 0.33333 0.21899 1.00000
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