YAlCo6

Alexandria ALEX

Alex-ID: agm006218878 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

YAlCo6

Alex-ID

agm006218878

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

416.99

Å³

晶胞参数 a

6.5441

晶胞参数 b

6.5441

晶胞参数 c

11.1990

α 角

90.00

β 角

90.00

γ 角

119.60

组成

元素组成（原子分数）

组成信息

化学式

YAlCo6

4.00 · 12.5%

24.00 · 75.0%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.2484

eV/atom

形成能

0.0154

eV/atom

校正后总能量

-211.3134

原始总能量

-211.3134

电子结构

间接带隙

0.0000

直接带隙

0.0056

费米能级态密度

39.3552

总磁矩

28.0510

μB

其他信息

原型 ID

ABC6_123_spg65

分解产物

Y2Co17 YCo3 AlCo

计算时间

2024-01-30 00:35:36

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: agm006218878).

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 agm006218878
data_agm006218878
_cell_length_a     6.54406
_cell_length_b     6.54406
_cell_length_c     11.19903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.60425
_cell_volume       416.98778
_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 0.22771 0.77229 0.25000 1.00000
  Y2 Y 0.77229 0.22771 0.25000 1.00000
  Y3 Y 0.00000 0.00000 0.50819 1.00000
  Y4 Y 0.00000 0.00000 0.99181 1.00000
  Co1 Co 0.25066 0.74934 0.51196 1.00000
  Co2 Co 0.85219 0.58282 0.63639 1.00000
  Co3 Co 0.14781 0.41718 0.63639 1.00000
  Co4 Co 0.74934 0.25066 0.51196 1.00000
  Co5 Co 0.41718 0.14781 0.63639 1.00000
  Co6 Co 0.58282 0.85219 0.63639 1.00000
  Co7 Co 0.50000 0.50000 0.25000 1.00000
  Co8 Co 0.16968 0.41169 0.38712 1.00000
  Co9 Co 0.41169 0.16968 0.38712 1.00000
  Co10 Co 0.25066 0.74934 0.98804 1.00000
  Co11 Co 0.83032 0.58831 0.11288 1.00000
  Co12 Co 0.16968 0.41169 0.11288 1.00000
  Co13 Co 0.74934 0.25066 0.98804 1.00000
  Co14 Co 0.41169 0.16968 0.11288 1.00000
  Co15 Co 0.58831 0.83032 0.11288 1.00000
  Co16 Co 0.50000 0.50000 0.75000 1.00000
  Co17 Co 0.14781 0.41718 0.86361 1.00000
  Co18 Co 0.41718 0.14781 0.86361 1.00000
  Co19 Co 0.00000 0.00000 0.25000 1.00000
  Co20 Co 0.58831 0.83032 0.38712 1.00000
  Co21 Co 0.83032 0.58831 0.38712 1.00000
  Co22 Co 0.00000 0.00000 0.75000 1.00000
  Co23 Co 0.58282 0.85219 0.86361 1.00000
  Co24 Co 0.85219 0.58282 0.86361 1.00000
  Al1 Al 0.22388 0.77612 0.75000 1.00000
  Al2 Al 0.77612 0.22388 0.75000 1.00000
  Al3 Al 0.50000 0.50000 0.51827 1.00000
  Al4 Al 0.50000 0.50000 0.98173 1.00000

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