HAuC4(N2O)2

Alexandria ALEX

Alex-ID: agm005237657 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

HAuC4(N2O)2

Alex-ID

agm005237657

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

408.15

Å³

晶胞参数 a

8.2237

晶胞参数 b

6.4663

晶胞参数 c

7.6869

α 角

93.13

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

HAuC4(N2O)2

2.00 · 8.3%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

1.2333

eV/atom

形成能

0.6785

eV/atom

校正后总能量

-153.9941

原始总能量

-151.1849

电子结构

间接带隙

1.2365

直接带隙

1.2365

费米能级态密度

-0.0093

总磁矩

8.0000

μB

其他信息

原型 ID

ABC2D4E4_8_spg14

分解产物

CO2 HC2N3 N2 C Au

计算时间

2023-05-09 15:36:03.349962

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: agm005237657).

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 agm005237657
data_agm005237657
_cell_length_a     8.22369
_cell_length_b     6.46629
_cell_length_c     7.68687
_cell_angle_alpha  93.12880
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.15364
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  C1 C 0.07632 0.10933 0.23597 1.00000
  C2 C 0.92368 0.89067 0.76403 1.00000
  C3 C 0.57632 0.89067 0.26403 1.00000
  C4 C 0.42368 0.10933 0.73597 1.00000
  C5 C 0.63554 0.25518 0.47263 1.00000
  C6 C 0.36446 0.74482 0.52737 1.00000
  C7 C 0.13554 0.74482 0.02737 1.00000
  C8 C 0.86446 0.25518 0.97263 1.00000
  N1 N 0.12875 0.16316 0.37237 1.00000
  N2 N 0.87125 0.83684 0.62763 1.00000
  N3 N 0.62875 0.83684 0.12763 1.00000
  N4 N 0.37125 0.16316 0.87237 1.00000
  N5 N 0.71310 0.40365 0.45562 1.00000
  N6 N 0.28690 0.59635 0.54438 1.00000
  N7 N 0.21310 0.59635 0.04438 1.00000
  N8 N 0.78690 0.40365 0.95562 1.00000
  O1 O 0.91888 0.61399 0.40925 1.00000
  O2 O 0.08112 0.38601 0.59075 1.00000
  O3 O 0.41888 0.38601 0.09075 1.00000
  O4 O 0.58112 0.61399 0.90925 1.00000

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