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U4As3P

Alexandria ALEX

Alex-ID: agm017845238 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
U4As3P
Alex-ID
agm017845238
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
187.06
ų
晶胞参数 a
13.7779
Å
晶胞参数 b
13.7779
Å
晶胞参数 c
13.7779
Å
α 角
16.64
°
β 角
16.64
°
γ 角
16.64
°

组成

元素组成（原子分数）
组成信息
化学式
U4As3P
U
4.00 · 50.0%
As
3.00 · 37.5%
P
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7763
eV/atom
校正后总能量
-70.7495
eV
原始总能量
-70.7495
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
21.6608
总磁矩
0.2856
μB

其他信息

原型 ID

AB3C4_43_spg166

分解产物

U4As3P

计算时间

2025-02-06 10:41:27

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: agm017845238).

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 agm017845238
data_agm017845238
_cell_length_a     13.77789
_cell_length_b     13.77789
_cell_length_c     13.77789
_cell_angle_alpha  16.64067
_cell_angle_beta   16.64067
_cell_angle_gamma  16.64067
_cell_volume       187.05607
_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
  U1 U 0.37184 0.37184 0.37184 1.00000
  U2 U 0.12384 0.12384 0.12384 1.00000
  U3 U 0.62816 0.62816 0.62816 1.00000
  U4 U 0.87616 0.87616 0.87616 1.00000
  As1 As 0.25194 0.25194 0.25194 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.74806 0.74806 0.74806 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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