导航

HEAS Data Platform · 材料科学计算数据库

Th3As3P

Alexandria ALEX

Alex-ID: agm003545450 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th3As3P
Alex-ID
agm003545450
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
385.60
ų
晶胞参数 a
7.5840
Å
晶胞参数 b
7.5840
Å
晶胞参数 c
7.4681
Å
α 角
89.14
°
β 角
89.14
°
γ 角
116.10
°

组成

元素组成（原子分数）
组成信息
化学式
Th3As3P
Th
6.00 · 42.9%
As
6.00 · 42.9%
P
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.3649
eV/atom
形成能
-0.9977
eV/atom
校正后总能量
-97.2192
eV
原始总能量
-97.2192
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0174
eV
费米能级态密度
6.1699
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_316_spg12

分解产物

Th3As4 Th3P4

计算时间

2022-04-04 03:30:04.779719

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: agm003545450).

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 agm003545450
data_agm003545450
_cell_length_a     7.58398
_cell_length_b     7.58398
_cell_length_c     7.46814
_cell_angle_alpha  89.13578
_cell_angle_beta   89.13578
_cell_angle_gamma  116.09699
_cell_volume       385.59528
_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 0.92678 0.92678 0.23164 1.00000
  Th2 Th 0.84244 0.50380 0.72976 1.00000
  Th3 Th 0.50380 0.84244 0.72976 1.00000
  Th4 Th 0.15756 0.49620 0.27024 1.00000
  Th5 Th 0.49620 0.15756 0.27024 1.00000
  Th6 Th 0.07322 0.07322 0.76836 1.00000
  As1 As 0.58479 0.58479 0.36272 1.00000
  As2 As 0.17185 0.82815 0.50000 1.00000
  As3 As 0.82815 0.17185 0.50000 1.00000
  As4 As 0.20002 0.79998 0.00000 1.00000
  As5 As 0.79998 0.20002 0.00000 1.00000
  As6 As 0.41521 0.41521 0.63728 1.00000
  P1 P 0.72896 0.72896 0.93531 1.00000
  P2 P 0.27104 0.27104 0.06469 1.00000
获取直接链接