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UPaSi2

Alexandria ALEX

Alex-ID: agm005677769 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
UPaSi2
Alex-ID
agm005677769
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
163.77
ų
晶胞参数 a
5.4318
Å
晶胞参数 b
5.4318
Å
晶胞参数 c
5.6451
Å
α 角
90.00
°
β 角
90.00
°
γ 角
100.48
°

组成

元素组成（原子分数）
组成信息
化学式
UPaSi2
U
2.00 · 25.0%
Pa
2.00 · 25.0%
Si
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1621
eV/atom
形成能
-0.2826
eV/atom
校正后总能量
-65.5267
eV
原始总能量
-65.5267
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
12.7619
总磁矩
5.0536
μB

其他信息

原型 ID

ABC2_7215_spg63

分解产物

Pa5Si4 U2Si PaSi2

计算时间

2023-07-13 12:09:48.535678

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: agm005677769).

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 agm005677769
data_agm005677769
_cell_length_a     5.43178
_cell_length_b     5.43178
_cell_length_c     5.64508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.48082
_cell_volume       163.77483
_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 0.49488 0.49488 0.00000 1.00000
  U2 U 0.49488 0.49488 0.50000 1.00000
  Pa1 Pa 0.86369 0.12605 0.75000 1.00000
  Pa2 Pa 0.12605 0.86369 0.25000 1.00000
  Si1 Si 0.34305 0.98456 0.75000 1.00000
  Si2 Si 0.98456 0.34305 0.25000 1.00000
  Si3 Si 0.00520 0.64669 0.75000 1.00000
  Si4 Si 0.64669 0.00520 0.25000 1.00000
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