Pu2BeReN5

Alexandria ALEX

Alex-ID: agm005163044 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Pu2BeReN5

Alex-ID

agm005163044

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

196.29

Å³

晶胞参数 a

3.2400

晶胞参数 b

6.6122

晶胞参数 c

9.4503

α 角

90.00

β 角

90.00

γ 角

104.18

组成

元素组成（原子分数）

组成信息

化学式

Pu2BeReN5

4.00 · 22.2%

2.00 · 11.1%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.1656

eV/atom

形成能

-0.9264

eV/atom

校正后总能量

-185.8771

原始总能量

-185.8771

电子结构

间接带隙

0.0000

直接带隙

0.0088

费米能级态密度

21.7327

总磁矩

15.2414

μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

Be3N2 Pu3ReN6 ReN

计算时间

2023-01-21 06:06:39.168041

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: agm005163044).

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 agm005163044
data_agm005163044
_cell_length_a     3.24000
_cell_length_b     6.61218
_cell_length_c     9.45030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.18195
_cell_volume       196.28768
_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 0.86821 0.73643 0.80625 1.00000
  Pu2 Pu 0.11873 0.23746 0.70246 1.00000
  Pu3 Pu 0.13179 0.26357 0.30625 1.00000
  Pu4 Pu 0.88127 0.76254 0.20246 1.00000
  Be1 Be 0.49827 0.99654 0.97621 1.00000
  Be2 Be 0.50173 0.00346 0.47621 1.00000
  Re1 Re 0.80139 0.60278 0.50950 1.00000
  Re2 Re 0.19861 0.39722 0.00950 1.00000
  N1 N 0.35907 0.71813 0.00762 1.00000
  N2 N 0.69615 0.39230 0.86734 1.00000
  N3 N 0.49675 0.99349 0.78240 1.00000
  N4 N 0.29761 0.59522 0.65045 1.00000
  N5 N 0.95688 0.91376 0.52175 1.00000
  N6 N 0.64093 0.28187 0.50762 1.00000
  N7 N 0.30385 0.60770 0.36734 1.00000
  N8 N 0.50325 0.00651 0.28240 1.00000
  N9 N 0.70239 0.40478 0.15045 1.00000
  N10 N 0.04312 0.08624 0.02175 1.00000

获取直接链接