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Y6Al2C

Alexandria ALEX

Alex-ID: agm005777311 · 空间群: Fm-3m (#225)

基础信息

化学式
Y6Al2C
Alex-ID
agm005777311
元素数
3
位点数
18
空间群
Fm-3m (#225)
晶系
cubic
体积
458.53
ų
晶胞参数 a
6.8730
Å
晶胞参数 b
6.8728
Å
晶胞参数 c
9.7069
Å
α 角
90.00
°
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
Y6Al2C
Y
12.00 · 66.7%
Al
4.00 · 22.2%
C
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0180
eV/atom
形成能
-0.3224
eV/atom
校正后总能量
-116.7890
eV
原始总能量
-116.7890
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0265
eV
费米能级态密度
12.9816
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

Y3AlC Y2Al Y

计算时间

2023-07-06 14:28:37.356275

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: agm005777311).

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 agm005777311
data_agm005777311
_cell_length_a     6.87298
_cell_length_b     6.87284
_cell_length_c     9.70694
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99802
_cell_angle_gamma  90.00000
_cell_volume       458.52579
_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
  Y1 Y 0.99995 0.00012 0.25365 1.00000
  Y2 Y 0.75398 0.75396 0.50003 1.00000
  Y3 Y 0.74600 0.74604 0.99992 1.00000
  Y4 Y 0.75400 0.24604 0.50008 1.00000
  Y5 Y 0.74602 0.25396 0.99997 1.00000
  Y6 Y 0.50005 0.50012 0.24635 1.00000
  Y7 Y 0.00005 0.99988 0.74635 1.00000
  Y8 Y 0.24602 0.24604 0.49997 1.00000
  Y9 Y 0.25400 0.25396 0.00008 1.00000
  Y10 Y 0.24600 0.75396 0.49992 1.00000
  Y11 Y 0.25398 0.74604 0.00003 1.00000
  Y12 Y 0.49995 0.49988 0.75365 1.00000
  Al1 Al 0.99996 0.49977 0.74998 1.00000
  Al2 Al 0.50004 0.99977 0.75002 1.00000
  Al3 Al 0.49996 0.00023 0.24998 1.00000
  Al4 Al 0.00004 0.50023 0.25002 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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