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AlPC

Alexandria ALEX

Alex-ID: agm002043734 · 空间群: P1 (#1)

基础信息

化学式
AlPC
Alex-ID
agm002043734
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
84.95
ų
晶胞参数 a
3.2686
Å
晶胞参数 b
5.2287
Å
晶胞参数 c
5.4296
Å
α 角
66.29
°
β 角
88.99
°
γ 角
89.31
°

组成

元素组成(原子分数)
组成信息
化学式
AlPC
P
2.00 · 33.3%
C
2.00 · 33.3%
Al
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.5318
eV/atom
形成能
0.1248
eV/atom
校正后总能量
-36.0100
eV
原始总能量
-36.0100
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5272
eV
费米能级态密度
0.4196
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2967_spg6

分解产物

AlP C

计算时间

2021-10-06 07:24:01

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: agm002043734).

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 agm002043734
data_agm002043734
_cell_length_a     3.26860
_cell_length_b     5.22866
_cell_length_c     5.42965
_cell_angle_alpha  66.29148
_cell_angle_beta   88.99414
_cell_angle_gamma  89.30744
_cell_volume       84.94876
_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
  P1 P 0.98821 0.27596 0.12727 1.00000
  P2 P 0.43406 0.76536 0.69974 1.00000
  C1 C 0.48566 0.38640 0.92035 1.00000
  C2 C 0.98184 0.39530 0.38757 1.00000
  Al1 Al 0.95392 0.77536 0.37952 1.00000
  Al2 Al 0.47963 0.25553 0.61353 1.00000
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