Os2(CN2)3

Alexandria ALEX

Alex-ID: agm005252467 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Os2(CN2)3

Alex-ID

agm005252467

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

243.57

Å³

晶胞参数 a

5.4398

晶胞参数 b

5.4398

晶胞参数 c

10.1335

α 角

74.90

β 角

74.90

γ 角

58.33

组成

元素组成（原子分数）

组成信息

化学式

Os2(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

0.2650

eV/atom

形成能

0.2650

eV/atom

校正后总能量

-189.8630

原始总能量

-189.8630

电子结构

间接带隙

0.0000

直接带隙

0.0944

费米能级态密度

4.8786

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_217_spg15

分解产物

Os C N2

计算时间

2023-05-08 20:21:01.851415

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: agm005252467).

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 agm005252467
data_agm005252467
_cell_length_a     5.43980
_cell_length_b     5.43980
_cell_length_c     10.13351
_cell_angle_alpha  74.89707
_cell_angle_beta   74.89707
_cell_angle_gamma  58.32530
_cell_volume       243.57341
_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
  Os1 Os 0.80047 0.35138 0.49825 1.00000
  Os2 Os 0.35138 0.80047 0.99825 1.00000
  Os3 Os 0.19953 0.64862 0.50175 1.00000
  Os4 Os 0.64862 0.19953 0.00175 1.00000
  C1 C 0.58720 0.76170 0.23605 1.00000
  C2 C 0.93841 0.06159 0.25000 1.00000
  C3 C 0.23830 0.41280 0.26395 1.00000
  C4 C 0.76170 0.58720 0.73605 1.00000
  C5 C 0.41280 0.23830 0.76395 1.00000
  C6 C 0.06159 0.93841 0.75000 1.00000
  N1 N 0.55010 0.67126 0.35970 1.00000
  N2 N 0.91497 0.03452 0.37787 1.00000
  N3 N 0.15297 0.40266 0.39105 1.00000
  N4 N 0.67126 0.55010 0.85970 1.00000
  N5 N 0.40266 0.15297 0.89105 1.00000
  N6 N 0.03452 0.91497 0.87787 1.00000
  N7 N 0.44990 0.32874 0.64030 1.00000
  N8 N 0.08503 0.96548 0.62213 1.00000
  N9 N 0.84703 0.59734 0.60895 1.00000
  N10 N 0.32874 0.44990 0.14030 1.00000
  N11 N 0.59734 0.84703 0.10895 1.00000
  N12 N 0.96548 0.08503 0.12213 1.00000

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