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Pa2Tc3P4

Alexandria ALEX

Alex-ID: agm005684652 · 空间群: P2_1/c (#14)

基础信息

化学式
Pa2Tc3P4
Alex-ID
agm005684652
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
298.55
ų
晶胞参数 a
8.2383
Å
晶胞参数 b
5.7952
Å
晶胞参数 c
6.7366
Å
α 角
90.00
°
β 角
90.00
°
γ 角
111.83
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2Tc3P4
Pa
4.00 · 22.2%
Tc
6.00 · 33.3%
P
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0395
eV/atom
形成能
-0.8813
eV/atom
校正后总能量
-159.3329
eV
原始总能量
-159.3329
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
11.0166
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_763_spg14

分解产物

Pa3P4 Pa4Tc7P6 TcP

计算时间

2023-06-28 00:21:41.402619

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: agm005684652).

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 agm005684652
data_agm005684652
_cell_length_a     8.23827
_cell_length_b     5.79521
_cell_length_c     6.73658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.83267
_cell_volume       298.55280
_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 0.54752 0.15041 0.27268 1.00000
  Pa2 Pa 0.95248 0.84959 0.77268 1.00000
  Pa3 Pa 0.45248 0.84959 0.72732 1.00000
  Pa4 Pa 0.04752 0.15041 0.22732 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.78950 0.29277 0.87455 1.00000
  Tc4 Tc 0.71050 0.70723 0.37455 1.00000
  Tc5 Tc 0.21050 0.70723 0.12545 1.00000
  Tc6 Tc 0.28950 0.29277 0.62545 1.00000
  P1 P 0.78211 0.09218 0.54586 1.00000
  P2 P 0.71789 0.90782 0.04586 1.00000
  P3 P 0.21789 0.90782 0.45414 1.00000
  P4 P 0.28211 0.09218 0.95414 1.00000
  P5 P 0.89377 0.56789 0.16284 1.00000
  P6 P 0.60623 0.43211 0.66284 1.00000
  P7 P 0.10623 0.43211 0.83716 1.00000
  P8 P 0.39377 0.56789 0.33716 1.00000
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