Li2PuCrN4

Alexandria ALEX

Alex-ID: agm033404471 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

Li2PuCrN4

Alex-ID

agm033404471

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

82.11

Å³

晶胞参数 a

5.4223

晶胞参数 b

5.4223

晶胞参数 c

5.4223

α 角

133.63

β 角

133.63

γ 角

67.67

组成

元素组成（原子分数）

组成信息

化学式

Li2PuCrN4

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0818

eV/atom

形成能

-0.8830

eV/atom

校正后总能量

-66.6571

原始总能量

-66.6571

电子结构

间接带隙

0.0000

直接带隙

0.0674

费米能级态密度

2.5473

总磁矩

4.0000

μB

其他信息

原型 ID

ABC2D4_39_spg82

分解产物

CrN2 Pu3CrN6 Li6CrN4

计算时间

2024-08-08 00:58:08.093896

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: agm033404471).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm033404471
data_agm033404471
_cell_length_a     5.42226
_cell_length_b     5.42226
_cell_length_c     5.42226
_cell_angle_alpha  133.62616
_cell_angle_beta   133.62616
_cell_angle_gamma  67.67250
_cell_volume       82.11307
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  N1 N 0.22447 0.22447 0.00000 1.00000
  N2 N 0.77553 0.77553 0.00000 1.00000
  N3 N 0.97267 0.47267 0.50000 1.00000
  N4 N 0.52733 0.02733 0.50000 1.00000

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