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Th5PaSe6

Alexandria ALEX

Alex-ID: agm006123725 · 空间群: C2/m (#12)

基础信息

化学式
Th5PaSe6
Alex-ID
agm006123725
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
310.35
ų
晶胞参数 a
7.2242
Å
晶胞参数 b
7.2432
Å
晶胞参数 c
7.2657
Å
α 角
60.10
°
β 角
80.34
°
γ 角
70.33
°

组成

元素组成(原子分数)
组成信息
化学式
Th5PaSe6
Pa
1.00 · 8.3%
Se
6.00 · 50.0%
Th
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0034
eV/atom
形成能
-1.4780
eV/atom
校正后总能量
-85.2904
eV
原始总能量
-85.2904
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
10.7973
总磁矩
-0.0090
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

Th5Se6 Pa

计算时间

2023-09-07 16:08:57.982030

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: agm006123725).

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 agm006123725
data_agm006123725
_cell_length_a     7.22419
_cell_length_b     7.24324
_cell_length_c     7.26570
_cell_angle_alpha  60.10221
_cell_angle_beta   80.33997
_cell_angle_gamma  70.32746
_cell_volume       310.35422
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75509 0.08089 0.32775 1.00000
  Se2 Se 0.24491 0.59136 0.32775 1.00000
  Se3 Se 0.25069 0.24262 0.00000 1.00000
  Se4 Se 0.74931 0.75738 1.00000 1.00000
  Se5 Se 0.75509 0.40864 0.67225 1.00000
  Se6 Se 0.24491 0.91911 0.67225 1.00000
  Th1 Th 0.50000 0.17083 0.65834 1.00000
  Th2 Th 0.00000 0.33462 0.33077 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 1.00000 0.66538 0.66923 1.00000
  Th5 Th 0.50000 0.82917 0.34166 1.00000
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