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Pu3Co2B2N3

Alexandria ALEX

Alex-ID: agm002200892 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Pu3Co2B2N3
Alex-ID
agm002200892
元素数
4
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
122.52
ų
晶胞参数 a
3.5180
Å
晶胞参数 b
3.5180
Å
晶胞参数 c
10.2067
Å
α 角
99.91
°
β 角
99.91
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pu3Co2B2N3
B
2.00 · 20.0%
N
3.00 · 30.0%
Co
2.00 · 20.0%
Pu
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0578
eV/atom
校正后总能量
-105.0341
eV
原始总能量
-105.0341
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
20.6884
总磁矩
14.4729
μB

其他信息

原型 ID

A2B2C3D3_20_spg139

分解产物

Pu3Co2B2N3

计算时间

2023-03-27 17:47:51.492505

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: agm002200892).

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 agm002200892
data_agm002200892
_cell_length_a     3.51799
_cell_length_b     3.51799
_cell_length_c     10.20669
_cell_angle_alpha  99.90945
_cell_angle_beta   99.90945
_cell_angle_gamma  90.00386
_cell_volume       122.52218
_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
  B1 B 0.80542 0.80542 0.61092 1.00000
  B2 B 0.19458 0.19458 0.38908 1.00000
  N1 N 0.88200 0.88200 0.76410 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.11800 0.11800 0.23590 1.00000
  Co1 Co 0.25001 0.74999 0.50000 1.00000
  Co2 Co 0.74999 0.25001 0.50000 1.00000
  Pu1 Pu 0.62729 0.62729 0.25461 1.00000
  Pu2 Pu 0.37271 0.37271 0.74539 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
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