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U3As2P

Alexandria ALEX

Alex-ID: agm005653199 · 空间群: C2/m (#12)

基础信息

化学式
U3As2P
Alex-ID
agm005653199
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
278.78
ų
晶胞参数 a
6.9828
Å
晶胞参数 b
6.9828
Å
晶胞参数 c
7.0040
Å
α 角
99.57
°
β 角
99.57
°
γ 角
120.04
°

组成

元素组成(原子分数)
组成信息
化学式
U3As2P
U
6.00 · 50.0%
As
4.00 · 33.3%
P
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0049
eV/atom
形成能
-0.7954
eV/atom
校正后总能量
-106.6913
eV
原始总能量
-106.6913
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
32.5673
总磁矩
13.8934
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

U4As3P UP

计算时间

2023-08-24 08:52:17.636971

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: agm005653199).

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 agm005653199
data_agm005653199
_cell_length_a     6.98280
_cell_length_b     6.98280
_cell_length_c     7.00396
_cell_angle_alpha  99.57458
_cell_angle_beta   99.57458
_cell_angle_gamma  120.03866
_cell_volume       278.78275
_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 0.59518 0.92851 0.76143 1.00000
  U2 U 0.07149 0.40482 0.23857 1.00000
  U3 U 0.91157 0.58583 0.75812 1.00000
  U4 U 0.25250 0.24490 0.75812 1.00000
  U5 U 0.41417 0.08843 0.24188 1.00000
  U6 U 0.75510 0.74750 0.24187 1.00000
  As1 As 0.83334 0.16666 0.50000 1.00000
  As2 As 0.33333 0.66666 0.00000 1.00000
  As3 As 0.17065 0.82935 0.50000 1.00000
  As4 As 0.49602 0.50398 0.50000 1.00000
  P1 P 0.00075 0.99925 1.00000 1.00000
  P2 P 0.66592 0.33408 0.00000 1.00000
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