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Er2Pu3N4

Alexandria ALEX

Alex-ID: agm005690815 · 空间群: C2/m (#12)

基础信息

化学式
Er2Pu3N4
Alex-ID
agm005690815
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
149.78
ų
晶胞参数 a
3.4880
Å
晶胞参数 b
6.0829
Å
晶胞参数 c
7.7047
Å
α 角
76.00
°
β 角
76.92
°
γ 角
73.34
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Pu3N4
Er
2.00 · 22.2%
Pu
3.00 · 33.3%
N
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1245
eV/atom
形成能
-1.3904
eV/atom
校正后总能量
-96.4447
eV
原始总能量
-96.4447
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
17.4276
总磁矩
15.6881
μB

其他信息

原型 ID

A2B3C4_761_spg12

分解产物

Er4PuN5 PuN Pu

计算时间

2023-06-27 19:52:04.864122

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: agm005690815).

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 agm005690815
data_agm005690815
_cell_length_a     3.48805
_cell_length_b     6.08293
_cell_length_c     7.70468
_cell_angle_alpha  76.00246
_cell_angle_beta   76.91719
_cell_angle_gamma  73.33902
_cell_volume       149.77763
_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
  Er1 Er 0.60759 0.17529 0.60952 1.00000
  Er2 Er 0.39241 0.82471 0.39048 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.20056 0.40229 0.19659 1.00000
  Pu3 Pu 0.79944 0.59771 0.80341 1.00000
  N1 N 0.79864 0.09659 0.30612 1.00000
  N2 N 0.20136 0.90341 0.69388 1.00000
  N3 N 0.39703 0.30023 0.90572 1.00000
  N4 N 0.60297 0.69977 0.09428 1.00000
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