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ScPa3Tc4

Alexandria ALEX

Alex-ID: agm005961005 · 空间群: R-3m (#166)

基础信息

化学式
ScPa3Tc4
Alex-ID
agm005961005
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
158.05
ų
晶胞参数 a
4.9240
Å
晶胞参数 b
4.9240
Å
晶胞参数 c
8.0461
Å
α 角
72.18
°
β 角
72.18
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScPa3Tc4
Sc
1.00 · 12.5%
Pa
3.00 · 37.5%
Tc
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0673
eV/atom
形成能
-0.2520
eV/atom
校正后总能量
-78.3077
eV
原始总能量
-78.3077
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0732
eV
费米能级态密度
6.8878
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_88_spg166

分解产物

Sc2PaTc3 PaTc

计算时间

2023-10-05 09:14:02.607434

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: agm005961005).

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 agm005961005
data_agm005961005
_cell_length_a     4.92405
_cell_length_b     4.92405
_cell_length_c     8.04613
_cell_angle_alpha  72.18236
_cell_angle_beta   72.18234
_cell_angle_gamma  60.00000
_cell_volume       158.05404
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.25403 0.25403 0.23790 1.00000
  Pa2 Pa 0.74597 0.74597 0.76210 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.87126 0.87126 0.38622 1.00000
  Tc2 Tc 0.37965 0.37965 0.86105 1.00000
  Tc3 Tc 0.12874 0.12874 0.61378 1.00000
  Tc4 Tc 0.62035 0.62035 0.13895 1.00000
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