Re2(CN2)3

Alexandria ALEX

Alex-ID: agm005259168 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Re2(CN2)3

Alex-ID

agm005259168

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

234.16

Å³

晶胞参数 a

5.3275

晶胞参数 b

5.3275

晶胞参数 c

10.6762

α 角

72.97

β 角

72.97

γ 角

54.95

组成

元素组成（原子分数）

组成信息

化学式

Re2(CN2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.1881

eV/atom

形成能

0.1208

eV/atom

校正后总能量

-197.9082

原始总能量

-197.9082

电子结构

间接带隙

0.0000

直接带隙

0.0997

费米能级态密度

4.0503

总磁矩

-0.0003

μB

其他信息

原型 ID

A2B3C6_217_spg15

分解产物

Re2N3 N2 C

计算时间

2023-05-08 20:42:52.993183

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: agm005259168).

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 agm005259168
data_agm005259168
_cell_length_a     5.32753
_cell_length_b     5.32753
_cell_length_c     10.67615
_cell_angle_alpha  72.96995
_cell_angle_beta   72.96995
_cell_angle_gamma  54.94943
_cell_volume       234.15816
_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
  Re1 Re 0.81116 0.32487 0.49730 1.00000
  Re2 Re 0.32487 0.81116 0.99730 1.00000
  Re3 Re 0.18884 0.67513 0.50270 1.00000
  Re4 Re 0.67513 0.18884 0.00270 1.00000
  C1 C 0.58223 0.75254 0.23240 1.00000
  C2 C 0.91935 0.08065 0.25000 1.00000
  C3 C 0.24746 0.41777 0.26760 1.00000
  C4 C 0.75254 0.58223 0.73240 1.00000
  C5 C 0.41777 0.24746 0.76760 1.00000
  C6 C 0.08065 0.91935 0.75000 1.00000
  N1 N 0.54865 0.68315 0.35432 1.00000
  N2 N 0.90579 0.05347 0.37015 1.00000
  N3 N 0.17171 0.39738 0.39073 1.00000
  N4 N 0.68315 0.54865 0.85432 1.00000
  N5 N 0.39738 0.17171 0.89073 1.00000
  N6 N 0.05347 0.90579 0.87015 1.00000
  N7 N 0.45135 0.31685 0.64568 1.00000
  N8 N 0.09421 0.94653 0.62985 1.00000
  N9 N 0.82829 0.60262 0.60927 1.00000
  N10 N 0.31685 0.45135 0.14568 1.00000
  N11 N 0.60262 0.82829 0.10927 1.00000
  N12 N 0.94653 0.09421 0.12985 1.00000

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