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Pu2Zr3PaAs6

Alexandria ALEX

Alex-ID: agm044792960 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pu2Zr3PaAs6
Alex-ID
agm044792960
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
269.61
ų
晶胞参数 a
8.9276
Å
晶胞参数 b
8.9276
Å
晶胞参数 c
7.9862
Å
α 角
76.92
°
β 角
76.92
°
γ 角
25.82
°

组成

元素组成（原子分数）
组成信息
化学式
Pu2Zr3PaAs6
Pu
2.00 · 16.7%
Zr
3.00 · 25.0%
Pa
1.00 · 8.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-1.1273
eV/atom
校正后总能量
-105.2313
eV
原始总能量
-105.2313
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
24.6546
总磁矩
10.7647
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Pu2Zr3PaAs6

计算时间

2024-10-02 18:41:08.722791

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: agm044792960).

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 agm044792960
data_agm044792960
_cell_length_a     8.92755
_cell_length_b     8.92755
_cell_length_c     7.98619
_cell_angle_alpha  76.92229
_cell_angle_beta   76.92229
_cell_angle_gamma  25.81523
_cell_volume       269.60915
_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 0.83385 0.83385 0.83433 1.00000
  Pu2 Pu 0.16615 0.16615 0.16567 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.83168 0.83168 0.33480 1.00000
  Zr3 Zr 0.16832 0.16832 0.66520 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33096 0.33096 0.57564 1.00000
  As2 As 0.66398 0.66398 0.90885 1.00000
  As3 As 0.66904 0.66904 0.42436 1.00000
  As4 As 0.99587 0.99587 0.24294 1.00000
  As5 As 0.00413 0.00413 0.75706 1.00000
  As6 As 0.33602 0.33602 0.09115 1.00000
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