Al4FeCo2Os

Alexandria ALEX

Alex-ID: agm030302243 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Al4FeCo2Os

Alex-ID

agm030302243

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

98.72

Å³

晶胞参数 a

4.1101

晶胞参数 b

4.1101

晶胞参数 c

5.8440

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

Al4FeCo2Os

4.00 · 50.0%

1.00 · 12.5%

2.00 · 25.0%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0366

eV/atom

形成能

-0.4739

eV/atom

校正后总能量

-52.7131

原始总能量

-52.7131

电子结构

间接带隙

0.0000

直接带隙

0.0072

费米能级态密度

6.2646

总磁矩

1.1732

μB

其他信息

原型 ID

ABC2D4_85_spg111

分解产物

Al6FeCo5 AlFe4 Al6Co5Os Al2Os

计算时间

2025-07-01 15:40:03

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: agm030302243).

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 agm030302243
data_agm030302243
_cell_length_a     4.11012
_cell_length_b     4.11012
_cell_length_c     5.84402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       98.72361
_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 0.50000 0.00000 0.75773 1.00000
  Al2 Al 0.50000 0.00000 0.24227 1.00000
  Al3 Al 0.00000 0.50000 0.75773 1.00000
  Al4 Al 0.00000 0.50000 0.24227 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000

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