AuC2N3

Alexandria ALEX

Alex-ID: agm005273186 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

AuC2N3

Alex-ID

agm005273186

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

539.19

Å³

晶胞参数 a

8.9547

晶胞参数 b

8.9547

晶胞参数 c

6.7605

α 角

86.06

β 角

86.06

γ 角

87.65

组成

元素组成（原子分数）

组成信息

化学式

AuC2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.2723

eV/atom

形成能

0.2723

eV/atom

校正后总能量

-175.7943

原始总能量

-175.7943

电子结构

间接带隙

3.1759

直接带隙

3.2102

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_560_spg15

分解产物

Au C N2

计算时间

2023-05-09 12:45:55.346649

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: agm005273186).

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 agm005273186
data_agm005273186
_cell_length_a     8.95474
_cell_length_b     8.95474
_cell_length_c     6.76054
_cell_angle_alpha  86.05537
_cell_angle_beta   86.05537
_cell_angle_gamma  87.65269
_cell_volume       539.18740
_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
  Au1 Au 0.87128 0.12872 0.75000 1.00000
  Au2 Au 0.12872 0.87128 0.25000 1.00000
  Au3 Au 0.61968 0.38032 0.75000 1.00000
  Au4 Au 0.38032 0.61968 0.25000 1.00000
  C1 C 0.07718 0.68376 0.63926 1.00000
  C2 C 0.31624 0.92282 0.86074 1.00000
  C3 C 0.92282 0.31624 0.36074 1.00000
  C4 C 0.68376 0.07718 0.13926 1.00000
  C5 C 0.19412 0.56791 0.90281 1.00000
  C6 C 0.43209 0.80588 0.59719 1.00000
  C7 C 0.80588 0.43209 0.09719 1.00000
  C8 C 0.56791 0.19412 0.40281 1.00000
  N1 N 0.05286 0.77585 0.51068 1.00000
  N2 N 0.22415 0.94714 0.98932 1.00000
  N3 N 0.94714 0.22415 0.48932 1.00000
  N4 N 0.77585 0.05286 0.01068 1.00000
  N5 N 0.09079 0.58031 0.77912 1.00000
  N6 N 0.41969 0.90921 0.72088 1.00000
  N7 N 0.90921 0.41969 0.22088 1.00000
  N8 N 0.58031 0.09079 0.27912 1.00000
  N9 N 0.28647 0.54468 0.01884 1.00000
  N10 N 0.45532 0.71353 0.48116 1.00000
  N11 N 0.71353 0.45532 0.98116 1.00000
  N12 N 0.54468 0.28647 0.51884 1.00000

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