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Th3P2Se3

Alexandria ALEX

Alex-ID: agm010039014 · 空间群: P6_3/mcm (#193)

基础信息

化学式
Th3P2Se3
Alex-ID
agm010039014
元素数
3
位点数
16
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
400.59
ų
晶胞参数 a
8.3288
Å
晶胞参数 b
8.3288
Å
晶胞参数 c
6.6681
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th3P2Se3
Th
6.00 · 37.5%
P
4.00 · 25.0%
Se
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1217
eV/atom
形成能
-1.4792
eV/atom
校正后总能量
-110.7838
eV
原始总能量
-110.7838
eV

电子结构

间接带隙
0.2537
eV
直接带隙
0.2608
eV
费米能级态密度
1.3561
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_273_spg15

分解产物

Th3P4 ThSe2

计算时间

2024-05-05 06:33:01.124189

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: agm010039014).

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 agm010039014
data_agm010039014
_cell_length_a     8.32883
_cell_length_b     8.32883
_cell_length_c     6.66806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       400.58876
_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
  Th1 Th 0.60291 0.00000 0.75000 1.00000
  Th2 Th 0.39709 0.39709 0.75000 1.00000
  Th3 Th 0.00000 0.60291 0.75000 1.00000
  Th4 Th 0.39709 0.00000 0.25000 1.00000
  Th5 Th 0.60291 0.60291 0.25000 1.00000
  Th6 Th 0.00000 0.39709 0.25000 1.00000
  P1 P 0.33333 0.66667 0.00000 1.00000
  P2 P 0.66667 0.33333 0.50000 1.00000
  P3 P 0.66667 0.33333 0.00000 1.00000
  P4 P 0.33333 0.66667 0.50000 1.00000
  Se1 Se 0.24852 0.00000 0.75000 1.00000
  Se2 Se 0.75148 0.75148 0.75000 1.00000
  Se3 Se 0.00000 0.24852 0.75000 1.00000
  Se4 Se 0.75148 0.00000 0.25000 1.00000
  Se5 Se 0.24852 0.24852 0.25000 1.00000
  Se6 Se 0.00000 0.75148 0.25000 1.00000
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