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Pu2NpPaAs4

Alexandria ALEX

Alex-ID: agm004840643 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Pu2NpPaAs4
Alex-ID
agm004840643
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
197.72
ų
晶胞参数 a
4.1195
Å
晶胞参数 b
7.1317
Å
晶胞参数 c
7.1457
Å
α 角
109.64
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pu2NpPaAs4
Pu
2.00 · 25.0%
Np
1.00 · 12.5%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0227
eV/atom
形成能
-0.9432
eV/atom
校正后总能量
-77.2467
eV
原始总能量
-77.2467
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
34.0408
总磁矩
3.6743
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Pu3PaAs4 PuNp2PaAs4

计算时间

2022-07-13 07:50:37.458928

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: agm004840643).

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 agm004840643
data_agm004840643
_cell_length_a     4.11947
_cell_length_b     7.13173
_cell_length_c     7.14570
_cell_angle_alpha  109.63578
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.72473
_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 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.24798 0.24619 1.00000
  As2 As 0.50000 0.75202 0.75381 1.00000
  As3 As 0.00000 0.24942 0.75386 1.00000
  As4 As 0.00000 0.75058 0.24614 1.00000
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