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PuPa3Tc

Alexandria ALEX

Alex-ID: agm005803242 · 空间群: P-1 (#2)

基础信息

化学式
PuPa3Tc
Alex-ID
agm005803242
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
221.73
ų
晶胞参数 a
3.3356
Å
晶胞参数 b
7.6880
Å
晶胞参数 c
9.0370
Å
α 角
104.50
°
β 角
98.71
°
γ 角
88.86
°

组成

元素组成(原子分数)
组成信息
化学式
PuPa3Tc
Pu
2.00 · 20.0%
Pa
6.00 · 60.0%
Tc
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0572
eV/atom
形成能
-0.0737
eV/atom
校正后总能量
-107.1253
eV
原始总能量
-107.1253
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
16.2123
总磁矩
10.4097
μB

其他信息

原型 ID

ABC3_8156_spg2

分解产物

Pa3Tc Pu

计算时间

2023-07-06 04:53:06.863905

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: agm005803242).

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 agm005803242
data_agm005803242
_cell_length_a     3.33556
_cell_length_b     7.68798
_cell_length_c     9.03705
_cell_angle_alpha  104.50151
_cell_angle_beta   98.70819
_cell_angle_gamma  88.85839
_cell_volume       221.73479
_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 0.86053 0.11804 0.88948 1.00000
  Pu2 Pu 0.96993 0.10657 0.28586 1.00000
  Pa1 Pa 0.57875 0.93384 0.51016 1.00000
  Pa2 Pa 0.25175 0.29078 0.66517 1.00000
  Pa3 Pa 0.41784 0.37339 0.08094 1.00000
  Pa4 Pa 0.20642 0.75707 0.71079 1.00000
  Pa5 Pa 0.41267 0.85125 0.09441 1.00000
  Pa6 Pa 0.62407 0.46756 0.46456 1.00000
  Tc1 Tc 0.01543 0.65185 0.28686 1.00000
  Tc2 Tc 0.81509 0.57280 0.88849 1.00000
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