NaC4N3

Alexandria ALEX

Alex-ID: agm005286597 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaC4N3

Alex-ID

agm005286597

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

269.92

Å³

晶胞参数 a

3.8394

晶胞参数 b

7.8487

晶胞参数 c

9.3264

α 角

105.26

β 角

90.07

γ 角

95.21

组成

元素组成（原子分数）

组成信息

化学式

NaC4N3

2.00 · 12.5%

8.00 · 50.0%

6.00 · 37.5%

能量与稳定性

凸包上方能量

0.2040

eV/atom

形成能

-0.0064

eV/atom

校正后总能量

-124.2456

原始总能量

-124.2456

电子结构

间接带隙

3.4414

直接带隙

3.4833

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_243_spg2

分解产物

Na2CN2 NaN4 C

计算时间

2023-05-07 02:13:09.697105

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: agm005286597).

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 agm005286597
data_agm005286597
_cell_length_a     3.83935
_cell_length_b     7.84873
_cell_length_c     9.32637
_cell_angle_alpha  105.26063
_cell_angle_beta   90.07290
_cell_angle_gamma  95.21040
_cell_volume       269.91836
_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
  Na1 Na 0.21289 0.85123 0.84161 1.00000
  Na2 Na 0.78711 0.14877 0.15839 1.00000
  C1 C 0.24979 0.81468 0.20158 1.00000
  C2 C 0.26527 0.69910 0.29212 1.00000
  C3 C 0.30611 0.51962 0.22824 1.00000
  C4 C 0.73473 0.30090 0.70788 1.00000
  C5 C 0.69389 0.48038 0.77176 1.00000
  C6 C 0.75021 0.18532 0.79842 1.00000
  C7 C 0.23807 0.76084 0.44747 1.00000
  C8 C 0.76193 0.23916 0.55253 1.00000
  N1 N 0.21526 0.80876 0.57675 1.00000
  N2 N 0.78474 0.19124 0.42325 1.00000
  N3 N 0.33903 0.36838 0.17692 1.00000
  N4 N 0.23754 0.91130 0.12463 1.00000
  N5 N 0.76246 0.08870 0.87537 1.00000
  N6 N 0.66097 0.63162 0.82308 1.00000

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