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Pa8Te3As5

Alexandria ALEX

Alex-ID: agm009408487 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pa8Te3As5
Alex-ID
agm009408487
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
415.14
ų
晶胞参数 a
8.5154
Å
晶胞参数 b
8.5154
Å
晶胞参数 c
8.5154
Å
α 角
57.86
°
β 角
57.86
°
γ 角
57.86
°

组成

元素组成（原子分数）
组成信息
化学式
Pa8Te3As5
Pa
8.00 · 50.0%
Te
3.00 · 18.8%
As
5.00 · 31.3%

能量与稳定性

凸包上方能量
0.0291
eV/atom
形成能
-0.8850
eV/atom
校正后总能量
-122.8215
eV
原始总能量
-122.8215
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
28.5431
总磁矩
0.0021
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

Pa7Te Pa3Te3As PaAs

计算时间

2024-05-03 12:58:11.871531

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: agm009408487).

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 agm009408487
data_agm009408487
_cell_length_a     8.51544
_cell_length_b     8.51544
_cell_length_c     8.51544
_cell_angle_alpha  57.85638
_cell_angle_beta   57.85638
_cell_angle_gamma  57.85638
_cell_volume       415.13669
_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
  Pa1 Pa 0.73161 0.25017 0.25017 1.00000
  Pa2 Pa 0.25017 0.73161 0.25017 1.00000
  Pa3 Pa 0.25017 0.25017 0.73161 1.00000
  Pa4 Pa 0.74082 0.74082 0.74082 1.00000
  Pa5 Pa 0.26839 0.74983 0.74983 1.00000
  Pa6 Pa 0.74983 0.26839 0.74983 1.00000
  Pa7 Pa 0.74983 0.74983 0.26839 1.00000
  Pa8 Pa 0.25918 0.25918 0.25918 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.50000 0.50000 0.00000 1.00000
  As5 As 0.50000 0.50000 0.50000 1.00000
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