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AlCNO5

Alexandria ALEX

Alex-ID: agm005228320 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
AlCNO5
Alex-ID
agm005228320
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
212.33
ų
晶胞参数 a
7.4293
Å
晶胞参数 b
7.4293
Å
晶胞参数 c
6.1481
Å
α 角
90.00
°
β 角
90.00
°
γ 角
141.27
°

组成

元素组成（原子分数）
组成信息
化学式
AlCNO5
Al
2.00 · 12.5%
C
2.00 · 12.5%
N
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.4197
eV/atom
形成能
-1.5452
eV/atom
校正后总能量
-116.1494
eV
原始总能量
-109.1265
eV

电子结构

间接带隙
0.2827
eV
直接带隙
0.3653
eV
费米能级态密度
2.7400
总磁矩
0.0215
μB

其他信息

原型 ID

ABCD5_173_spg63

分解产物

N2O CO2 Al2O3 NO2

计算时间

2023-05-07 02:01:08.244094

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: agm005228320).

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 agm005228320
data_agm005228320
_cell_length_a     7.42926
_cell_length_b     7.42926
_cell_length_c     6.14811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.26587
_cell_volume       212.32617
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  C1 C 0.17136 0.82864 0.75000 1.00000
  C2 C 0.82864 0.17136 0.25000 1.00000
  N1 N 0.51960 0.48040 0.75000 1.00000
  N2 N 0.48040 0.51960 0.25000 1.00000
  O1 O 0.25814 0.74186 0.75000 1.00000
  O2 O 0.74186 0.25814 0.25000 1.00000
  O3 O 0.12075 0.87925 0.93552 1.00000
  O4 O 0.87925 0.12075 0.06448 1.00000
  O5 O 0.12075 0.87925 0.56448 1.00000
  O6 O 0.87925 0.12075 0.43552 1.00000
  O7 O 0.68309 0.75055 0.75000 1.00000
  O8 O 0.75055 0.68309 0.25000 1.00000
  O9 O 0.31691 0.24945 0.25000 1.00000
  O10 O 0.24945 0.31691 0.75000 1.00000
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