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La(Pu2Ir)4

Alexandria ALEX

Alex-ID: agm097956554 · 空间群: Pm (#6)

基础信息

化学式
La(Pu2Ir)4
Alex-ID
agm097956554
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
314.50
ų
晶胞参数 a
4.3374
Å
晶胞参数 b
9.8958
Å
晶胞参数 c
7.6617
Å
α 角
106.99
°
β 角
90.01
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
La(Pu2Ir)4
La
1.00 · 7.7%
Pu
8.00 · 61.5%
Ir
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1599
eV/atom
形成能
-0.2149
eV/atom
校正后总能量
-157.8203
eV
原始总能量
-157.8203
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
56.0399
总磁矩
10.8494
μB

其他信息

原型 ID

AB4C8_426_spg2

分解产物

La5Ir3 Pu5Ir3 Pu

计算时间

2025-06-16 16:21:46

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: agm097956554).

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 agm097956554
data_agm097956554
_cell_length_a     4.33743
_cell_length_b     9.89582
_cell_length_c     7.66174
_cell_angle_alpha  106.99283
_cell_angle_beta   90.00621
_cell_angle_gamma  89.98987
_cell_volume       314.50267
_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
  La1 La 0.76929 0.09209 0.95081 1.00000
  Pu1 Pu 0.26923 0.26831 0.73345 1.00000
  Pu2 Pu 0.26905 0.61320 0.90676 1.00000
  Pu3 Pu 0.76907 0.63764 0.38201 1.00000
  Pu4 Pu 0.26927 0.10954 0.36514 1.00000
  Pu5 Pu 0.26938 0.85069 0.62202 1.00000
  Pu6 Pu 0.76918 0.35712 0.59275 1.00000
  Pu7 Pu 0.26919 0.35659 0.15935 1.00000
  Pu8 Pu 0.76939 0.81381 0.18993 1.00000
  Ir1 Ir 0.26937 0.91927 0.02554 1.00000
  Ir2 Ir 0.76913 0.46057 0.00485 1.00000
  Ir3 Ir 0.26912 0.50930 0.52039 1.00000
  Ir4 Ir 0.76933 0.01188 0.54699 1.00000
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