AlC

Alexandria ALEX

Alex-ID: agm006229581 · 空间群: P2 (#3)

Alexandria Database API

基础信息

化学式

AlC

Alex-ID

agm006229581

元素数

位点数

空间群

P2 (#3)

晶系

monoclinic

体积

1,934.70

Å³

晶胞参数 a

29.7012

晶胞参数 b

8.0656

晶胞参数 c

8.0763

α 角

89.60

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

AlC

30.00 · 50.0%

能量与稳定性

凸包上方能量

0.6158

eV/atom

形成能

0.5379

eV/atom

校正后总能量

-356.8093

原始总能量

-356.8093

电子结构

间接带隙

0.0000

直接带隙

0.0019

费米能级态密度

10.9495

总磁矩

0.0000

μB

其他信息

原型 ID

AB_1791_spg3

分解产物

Al4C3 C

计算时间

2024-11-10 01:13:27

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: agm006229581).

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 agm006229581
data_agm006229581
_cell_length_a     29.70123
_cell_length_b     8.06564
_cell_length_c     8.07627
_cell_angle_alpha  89.59951
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1934.69987
_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 0.29829 0.50000 0.50000 1.00000
  Al2 Al 0.29946 0.16924 0.49642 1.00000
  Al3 Al 0.29946 0.83076 0.50358 1.00000
  Al4 Al 0.30138 0.50000 0.00000 1.00000
  Al5 Al 0.29953 0.16657 0.99995 1.00000
  Al6 Al 0.29953 0.83343 0.00005 1.00000
  Al7 Al 0.34491 0.33201 0.74320 1.00000
  Al8 Al 0.34400 0.99966 0.74674 1.00000
  Al9 Al 0.34909 0.66407 0.74577 1.00000
  Al10 Al 0.34909 0.33593 0.25423 1.00000
  Al11 Al 0.34400 0.00034 0.25326 1.00000
  Al12 Al 0.34491 0.66799 0.25680 1.00000
  Al13 Al 0.39808 0.50000 0.50000 1.00000
  Al14 Al 0.39959 0.16816 0.49938 1.00000
  Al15 Al 0.39959 0.83184 0.50062 1.00000
  Al16 Al 0.39625 0.50000 0.00000 1.00000
  Al17 Al 0.39276 0.16819 0.99938 1.00000
  Al18 Al 0.39276 0.83181 0.00062 1.00000
  Al19 Al 0.44178 0.34238 0.76500 1.00000
  Al20 Al 0.44098 0.99646 0.75979 1.00000
  Al21 Al 0.45962 0.67448 0.73640 1.00000
  Al22 Al 0.45962 0.32552 0.26360 1.00000
  Al23 Al 0.44098 0.00354 0.24021 1.00000
  Al24 Al 0.44178 0.65762 0.23500 1.00000
  Al25 Al 0.50022 0.50000 0.50000 1.00000
  Al26 Al 0.50008 0.17373 0.57480 1.00000
  Al27 Al 0.50008 0.82627 0.42520 1.00000
  Al28 Al 0.50864 0.50000 0.00000 1.00000
  Al29 Al 0.49268 0.16736 0.99907 1.00000
  Al30 Al 0.49268 0.83264 0.00093 1.00000
  C1 C 0.55693 0.03132 0.58815 1.00000
  C2 C 0.55808 0.43217 0.79993 1.00000
  C3 C 0.56202 0.82933 0.98700 1.00000
  C4 C 0.56178 0.22807 0.18103 1.00000
  C5 C 0.55544 0.62736 0.37883 1.00000
  C6 C 0.55544 0.37264 0.62117 1.00000
  C7 C 0.56178 0.77193 0.81897 1.00000
  C8 C 0.56202 0.17067 0.01300 1.00000
  C9 C 0.55808 0.56783 0.20007 1.00000
  C10 C 0.55693 0.96868 0.41185 1.00000
  C11 C 0.58282 0.50000 0.50000 1.00000
  C12 C 0.58290 0.90095 0.69921 1.00000
  C13 C 0.58680 0.30098 0.89988 1.00000
  C14 C 0.58680 0.69902 0.10012 1.00000
  C15 C 0.58290 0.09905 0.30079 1.00000
  C16 C 0.58392 0.20207 0.60126 1.00000
  C17 C 0.58540 0.60084 0.80087 1.00000
  C18 C 0.58689 0.00000 0.00000 1.00000
  C19 C 0.58540 0.39916 0.19913 1.00000
  C20 C 0.58392 0.79793 0.39874 1.00000
  C21 C 0.60324 0.62023 0.62510 1.00000
  C22 C 0.60544 0.02231 0.82353 1.00000
  C23 C 0.60788 0.42050 0.02632 1.00000
  C24 C 0.60547 0.81864 0.22927 1.00000
  C25 C 0.60289 0.22129 0.42834 1.00000
  C26 C 0.60289 0.77871 0.57166 1.00000
  C27 C 0.60547 0.18136 0.77073 1.00000
  C28 C 0.60788 0.57950 0.97368 1.00000
  C29 C 0.60544 0.97769 0.17647 1.00000
  C30 C 0.60324 0.37977 0.37490 1.00000

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