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Pa3SbSe2

Alexandria ALEX

Alex-ID: agm005803464 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Pa3SbSe2
Alex-ID
agm005803464
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
350.02
ų
晶胞参数 a
9.0184
Å
晶胞参数 b
7.8660
Å
晶胞参数 c
7.8660
Å
α 角
55.44
°
β 角
55.00
°
γ 角
55.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pa3SbSe2
Pa
6.00 · 50.0%
Sb
2.00 · 16.7%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4033
eV/atom
形成能
-0.5579
eV/atom
校正后总能量
-85.8942
eV
原始总能量
-85.8942
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
28.3977
总磁矩
6.3612
μB

其他信息

原型 ID

AB2C3_1563_spg74

分解产物

Pa5Se6 Pa3Sb Pa3Sb4

计算时间

2023-08-24 21:21:33.486714

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: agm005803464).

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 agm005803464
data_agm005803464
_cell_length_a     9.01842
_cell_length_b     7.86602
_cell_length_c     7.86602
_cell_angle_alpha  55.43797
_cell_angle_beta   55.00032
_cell_angle_gamma  55.00032
_cell_volume       350.02247
_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 1.00000 0.72459 0.27541 1.00000
  Pa2 Pa 0.00000 0.27541 0.72459 1.00000
  Pa3 Pa 0.50000 0.77549 0.22451 1.00000
  Pa4 Pa 0.50000 0.00000 0.50000 1.00000
  Pa5 Pa 0.50000 0.50000 0.00000 1.00000
  Pa6 Pa 0.50000 0.22451 0.77549 1.00000
  Sb1 Sb 0.19927 0.25002 0.25002 1.00000
  Sb2 Sb 0.80073 0.74998 0.74998 1.00000
  Se1 Se 0.25700 0.97118 0.97118 1.00000
  Se2 Se 0.30073 0.47113 0.47113 1.00000
  Se3 Se 0.69927 0.52887 0.52887 1.00000
  Se4 Se 0.74300 0.02882 0.02882 1.00000
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