导航

HEAS Data Platform · 材料科学计算数据库

AlC5NCl

Alexandria ALEX

Alex-ID: agm005255309 · 空间群: P2_1/m (#11)

基础信息

化学式
AlC5NCl
Alex-ID
agm005255309
元素数
4
位点数
16
空间群
P2_1/m (#11)
晶系
monoclinic
体积
263.48
ų
晶胞参数 a
6.1913
Å
晶胞参数 b
6.1336
Å
晶胞参数 c
8.4527
Å
α 角
55.17
°
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
AlC5NCl
Al
2.00 · 12.5%
C
10.00 · 62.5%
N
2.00 · 12.5%
Cl
2.00 · 12.5%

能量与稳定性

凸包上方能量
1.6584
eV/atom
形成能
1.0624
eV/atom
校正后总能量
-101.1446
eV
原始总能量
-101.1445
eV

电子结构

间接带隙
0.5896
eV
直接带隙
0.6021
eV
费米能级态密度
-0.2504
总磁矩
2.0004
μB

其他信息

原型 ID

ABCD5_302_spg11

分解产物

Al2(CN2)3 AlCl3 AlN C

计算时间

2023-05-07 04:04:32.627441

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: agm005255309).

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 agm005255309
data_agm005255309
_cell_length_a     6.19126
_cell_length_b     6.13360
_cell_length_c     8.45274
_cell_angle_alpha  55.16726
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.47610
_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 0.75000 0.28000 0.70799 1.00000
  Al2 Al 0.25000 0.72000 0.29201 1.00000
  C1 C 0.75000 0.53634 0.77835 1.00000
  C2 C 0.25000 0.46366 0.22165 1.00000
  C3 C 0.61427 0.75830 0.73992 1.00000
  C4 C 0.11427 0.24170 0.26008 1.00000
  C5 C 0.38573 0.24170 0.26008 1.00000
  C6 C 0.88573 0.75830 0.73992 1.00000
  C7 C 0.63524 0.91800 0.82367 1.00000
  C8 C 0.13524 0.08200 0.17633 1.00000
  C9 C 0.36476 0.08200 0.17633 1.00000
  C10 C 0.86476 0.91800 0.82367 1.00000
  N1 N 0.75000 0.83394 0.57558 1.00000
  N2 N 0.25000 0.16606 0.42442 1.00000
  Cl1 Cl 0.75000 0.49907 0.39424 1.00000
  Cl2 Cl 0.25000 0.50093 0.60576 1.00000
获取直接链接