Y3FeCo2

Alexandria ALEX

Alex-ID: agm014130786 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Y3FeCo2

Alex-ID

agm014130786

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

496.93

Å³

晶胞参数 a

3.9071

晶胞参数 b

11.0477

晶胞参数 c

11.5125

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

Y3FeCo2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0413

eV/atom

形成能

-0.1166

eV/atom

校正后总能量

-171.1950

原始总能量

-171.1949

电子结构

间接带隙

0.0000

直接带隙

0.0177

费米能级态密度

20.2601

总磁矩

8.9722

μB

其他信息

原型 ID

AB2C3_4707_spg62

分解产物

Y3FeCo3 Y5Co2 Y3Fe8Co

计算时间

2025-04-14 01:27:11

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: agm014130786).

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 agm014130786
data_agm014130786
_cell_length_a     3.90707
_cell_length_b     11.04769
_cell_length_c     11.51249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       496.92687
_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 0.25000 0.42990 0.88390 1.00000
  Y2 Y 0.75000 0.57010 0.11610 1.00000
  Y3 Y 0.75000 0.07010 0.38390 1.00000
  Y4 Y 0.25000 0.92990 0.61610 1.00000
  Y5 Y 0.25000 0.31183 0.19739 1.00000
  Y6 Y 0.75000 0.68817 0.80261 1.00000
  Y7 Y 0.75000 0.18817 0.69739 1.00000
  Y8 Y 0.25000 0.81183 0.30261 1.00000
  Y9 Y 0.25000 0.11905 0.94496 1.00000
  Y10 Y 0.75000 0.88095 0.05504 1.00000
  Y11 Y 0.75000 0.38095 0.44496 1.00000
  Y12 Y 0.25000 0.61905 0.55504 1.00000
  Fe1 Fe 0.25000 0.36865 0.63855 1.00000
  Fe2 Fe 0.75000 0.63135 0.36145 1.00000
  Fe3 Fe 0.75000 0.13135 0.13855 1.00000
  Fe4 Fe 0.25000 0.86865 0.86145 1.00000
  Co1 Co 0.25000 0.04394 0.18508 1.00000
  Co2 Co 0.75000 0.95606 0.81492 1.00000
  Co3 Co 0.75000 0.45606 0.68508 1.00000
  Co4 Co 0.25000 0.54394 0.31492 1.00000
  Co5 Co 0.25000 0.19725 0.52153 1.00000
  Co6 Co 0.75000 0.80275 0.47847 1.00000
  Co7 Co 0.75000 0.30275 0.02153 1.00000
  Co8 Co 0.25000 0.69725 0.97847 1.00000

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