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Pa4Se8Cl

Alexandria ALEX

Alex-ID: agm097433486 · 空间群: P3m1 (#156)

基础信息

化学式
Pa4Se8Cl
Alex-ID
agm097433486
元素数
3
位点数
13
空间群
P3m1 (#156)
晶系
trigonal
体积
497.77
ų
晶胞参数 a
7.9403
Å
晶胞参数 b
8.5081
Å
晶胞参数 c
8.5080
Å
α 角
120.00
°
β 角
89.98
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Pa4Se8Cl
Pa
4.00 · 30.8%
Se
8.00 · 61.5%
Cl
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0539
eV/atom
形成能
-1.3908
eV/atom
校正后总能量
-85.2532
eV
原始总能量
-85.2532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
20.5870
总磁矩
3.0512
μB

其他信息

原型 ID

AB4C8_344_spg12

分解产物

Pa2Se5 PaCl5 PaSe2

计算时间

2025-06-21 02:30:01

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: agm097433486).

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 agm097433486
data_agm097433486
_cell_length_a     7.94029
_cell_length_b     8.50808
_cell_length_c     8.50803
_cell_angle_alpha  120.00033
_cell_angle_beta   89.98281
_cell_angle_gamma  89.98426
_cell_volume       497.76694
_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 0.08736 0.99998 0.99998 1.00000
  Pa2 Pa 0.98572 0.99906 0.49955 1.00000
  Pa3 Pa 0.98571 0.50051 0.00099 1.00000
  Pa4 Pa 0.98573 0.50051 0.49954 1.00000
  Se1 Se 0.83787 0.15220 0.30429 1.00000
  Se2 Se 0.83787 0.15219 0.84802 1.00000
  Se3 Se 0.79383 0.66680 0.33347 1.00000
  Se4 Se 0.83788 0.69592 0.84801 1.00000
  Se5 Se 0.18769 0.37758 0.18874 1.00000
  Se6 Se 0.17372 0.33326 0.66660 1.00000
  Se7 Se 0.18769 0.81108 0.18874 1.00000
  Se8 Se 0.18770 0.81109 0.62226 1.00000
  Cl1 Cl 0.41124 0.99981 0.99981 1.00000
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