导航

HEAS Data Platform · 材料科学计算数据库

Re2(CN2)3

Alexandria ALEX

Alex-ID: agm005508609 · 空间群: C2/m (#12)

基础信息

化学式
Re2(CN2)3
Alex-ID
agm005508609
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
136.70
ų
晶胞参数 a
10.0242
Å
晶胞参数 b
2.9027
Å
晶胞参数 c
5.5847
Å
α 角
90.00
°
β 角
58.61
°
γ 角
81.68
°

组成

元素组成(原子分数)
组成信息
化学式
Re2(CN2)3
Re
2.00 · 18.2%
C
3.00 · 27.3%
N
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2269
eV/atom
形成能
0.1596
eV/atom
校正后总能量
-98.5267
eV
原始总能量
-98.5267
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0331
eV
费米能级态密度
4.1316
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_108_spg12

分解产物

Re2N3 N2 C

计算时间

2023-03-15 11:47:44.390850

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: agm005508609).

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 agm005508609
data_agm005508609
_cell_length_a     10.02415
_cell_length_b     2.90270
_cell_length_c     5.58466
_cell_angle_alpha  90.00000
_cell_angle_beta   58.60735
_cell_angle_gamma  81.67514
_cell_volume       136.70086
_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 0.36529 0.81735 0.04902 1.00000
  Re2 Re 0.63471 0.18265 0.95098 1.00000
  C1 C 0.64412 0.67794 0.43338 1.00000
  C2 C 0.35588 0.32206 0.56662 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.33380 0.33310 0.80478 1.00000
  N2 N 0.66620 0.66690 0.19522 1.00000
  N3 N 0.39261 0.30370 0.31497 1.00000
  N4 N 0.60739 0.69630 0.68503 1.00000
  N5 N 0.14156 0.92922 0.32423 1.00000
  N6 N 0.85844 0.07078 0.67577 1.00000
获取直接链接