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PuGe3Ir

Alexandria ALEX

Alex-ID: agm017146833 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
PuGe3Ir
Alex-ID
agm017146833
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
383.33
ų
晶胞参数 a
4.2290
Å
晶胞参数 b
8.5953
Å
晶胞参数 c
10.5457
Å
α 角
90.00
°
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
PuGe3Ir
Pu
4.00 · 20.0%
Ge
12.00 · 60.0%
Ir
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0531
eV/atom
形成能
-0.4180
eV/atom
校正后总能量
-156.5410
eV
原始总能量
-156.5410
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
43.7927
总磁矩
22.0500
μB

其他信息

原型 ID

ABC3_148_spg62

分解产物

PuGe2Ir PuGe3 Pu(Ge2Ir)2

计算时间

2025-03-04 22:22:10

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: agm017146833).

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 agm017146833
data_agm017146833
_cell_length_a     4.22896
_cell_length_b     8.59534
_cell_length_c     10.54566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.32742
_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 0.75000 0.70819 0.03783 1.00000
  Pu2 Pu 0.25000 0.79181 0.53783 1.00000
  Pu3 Pu 0.75000 0.20819 0.46217 1.00000
  Pu4 Pu 0.25000 0.29181 0.96217 1.00000
  Ge1 Ge 0.25000 0.94284 0.08526 1.00000
  Ge2 Ge 0.75000 0.05716 0.91474 1.00000
  Ge3 Ge 0.25000 0.44284 0.41474 1.00000
  Ge4 Ge 0.75000 0.55716 0.58526 1.00000
  Ge5 Ge 0.25000 0.10915 0.65399 1.00000
  Ge6 Ge 0.75000 0.39085 0.15399 1.00000
  Ge7 Ge 0.25000 0.60915 0.84601 1.00000
  Ge8 Ge 0.75000 0.79939 0.74860 1.00000
  Ge9 Ge 0.25000 0.20061 0.25140 1.00000
  Ge10 Ge 0.75000 0.29939 0.75140 1.00000
  Ge11 Ge 0.75000 0.89085 0.34601 1.00000
  Ge12 Ge 0.25000 0.70061 0.24860 1.00000
  Ir1 Ir 0.25000 0.41849 0.65927 1.00000
  Ir2 Ir 0.25000 0.91849 0.84073 1.00000
  Ir3 Ir 0.75000 0.08151 0.15927 1.00000
  Ir4 Ir 0.75000 0.58151 0.34073 1.00000
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