导航

HEAS Data Platform · 材料科学计算数据库

Pu2UAs4

Alexandria ALEX

Alex-ID: agm003454669 · 空间群: Cmcm (#63)

基础信息

化学式
Pu2UAs4
Alex-ID
agm003454669
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
348.14
ų
晶胞参数 a
4.1628
Å
晶胞参数 b
7.3017
Å
晶胞参数 c
11.9496
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.56
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2UAs4
Pu
4.00 · 28.6%
U
2.00 · 14.3%
As
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2068
eV/atom
形成能
-0.6586
eV/atom
校正后总能量
-126.3209
eV
原始总能量
-126.3209
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
46.6544
总磁矩
23.9843
μB

其他信息

原型 ID

AB2C4_20_spg63

分解产物

UAs2 PuAs

计算时间

2022-02-16 02:44:32.459491

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: agm003454669).

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 agm003454669
data_agm003454669
_cell_length_a     4.16275
_cell_length_b     7.30174
_cell_length_c     11.94963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.56195
_cell_volume       348.14397
_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
  Pu1 Pu 0.13269 0.26537 0.43746 1.00000
  Pu2 Pu 0.86731 0.73463 0.93746 1.00000
  Pu3 Pu 0.13269 0.26537 0.06254 1.00000
  Pu4 Pu 0.86731 0.73463 0.56254 1.00000
  U1 U 0.60847 0.21694 0.75000 1.00000
  U2 U 0.39153 0.78305 0.25000 1.00000
  As1 As 0.76679 0.53359 0.14403 1.00000
  As2 As 0.76679 0.53359 0.35597 1.00000
  As3 As 0.23321 0.46641 0.85597 1.00000
  As4 As 0.23321 0.46641 0.64403 1.00000
  As5 As 0.97993 0.95986 0.75000 1.00000
  As6 As 0.02007 0.04014 0.25000 1.00000
  As7 As 0.50000 0.00000 0.00000 1.00000
  As8 As 0.50000 0.00000 0.50000 1.00000
获取直接链接