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AcPu3Au4

Alexandria ALEX

Alex-ID: agm063662007 · 空间群: P-1 (#2)

基础信息

化学式
AcPu3Au4
Alex-ID
agm063662007
元素数
3
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
411.69
ų
晶胞参数 a
5.6322
Å
晶胞参数 b
7.5427
Å
晶胞参数 c
9.8269
Å
α 角
91.55
°
β 角
88.40
°
γ 角
99.32
°

组成

元素组成(原子分数)
组成信息
化学式
AcPu3Au4
Ac
2.00 · 12.5%
Pu
6.00 · 37.5%
Au
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0416
eV/atom
形成能
-0.4635
eV/atom
校正后总能量
-127.8426
eV
原始总能量
-127.8426
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
65.3547
总磁矩
35.4195
μB

其他信息

原型 ID

AB3C4_265_spg13

分解产物

PuAu AcAu2 Pu

计算时间

2024-08-25 17:20:40.039081

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: agm063662007).

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 agm063662007
data_agm063662007
_cell_length_a     5.63215
_cell_length_b     7.54272
_cell_length_c     9.82689
_cell_angle_alpha  91.54623
_cell_angle_beta   88.40467
_cell_angle_gamma  99.32087
_cell_volume       411.68514
_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
  Ac1 Ac 0.28417 0.02058 0.15884 1.00000
  Ac2 Ac 0.71583 0.97942 0.84116 1.00000
  Pu1 Pu 0.25569 0.05393 0.58853 1.00000
  Pu2 Pu 0.74431 0.94607 0.41147 1.00000
  Pu3 Pu 0.67565 0.48437 0.34718 1.00000
  Pu4 Pu 0.76089 0.46466 0.90120 1.00000
  Pu5 Pu 0.32435 0.51563 0.65282 1.00000
  Pu6 Pu 0.23911 0.53534 0.09880 1.00000
  Au1 Au 0.21582 0.72153 0.39059 1.00000
  Au2 Au 0.76147 0.76426 0.12124 1.00000
  Au3 Au 0.85979 0.68590 0.62486 1.00000
  Au4 Au 0.17802 0.79169 0.86448 1.00000
  Au5 Au 0.82198 0.20831 0.13552 1.00000
  Au6 Au 0.14021 0.31410 0.37514 1.00000
  Au7 Au 0.23853 0.23574 0.87876 1.00000
  Au8 Au 0.78418 0.27847 0.60941 1.00000
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