导航

HEAS Data Platform · 材料科学计算数据库

Y4MgFe

Alexandria ALEX

Alex-ID: agm005804159 · 空间群: C2/m (#12)

基础信息

化学式
Y4MgFe
Alex-ID
agm005804159
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
330.52
ų
晶胞参数 a
5.8355
Å
晶胞参数 b
7.2521
Å
晶胞参数 c
9.0868
Å
α 角
113.52
°
β 角
108.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y4MgFe
Y
8.00 · 66.7%
Mg
2.00 · 16.7%
Fe
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0546
eV/atom
形成能
-0.0025
eV/atom
校正后总能量
-71.8485
eV
原始总能量
-71.8485
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
14.4446
总磁矩
-0.0097
μB

其他信息

原型 ID

ABC4_1120_spg12

分解产物

Y2Mg Y YFe2

计算时间

2023-07-29 07:55:34.450757

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: agm005804159).

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 agm005804159
data_agm005804159
_cell_length_a     5.83550
_cell_length_b     7.25211
_cell_length_c     9.08681
_cell_angle_alpha  113.51853
_cell_angle_beta   108.63001
_cell_angle_gamma  90.00000
_cell_volume       330.51522
_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 0.80603 0.32166 0.64332 1.00000
  Y2 Y 0.62018 0.36396 0.24026 1.00000
  Y3 Y 1.00000 0.23043 0.00000 1.00000
  Y4 Y 0.37982 0.12370 0.75974 1.00000
  Y5 Y 0.19397 0.67834 0.35668 1.00000
  Y6 Y 0.37982 0.63604 0.75974 1.00000
  Y7 Y 0.00000 0.76957 1.00000 1.00000
  Y8 Y 0.62018 0.87630 0.24026 1.00000
  Mg1 Mg 0.18984 0.19287 0.38573 1.00000
  Mg2 Mg 0.81016 0.80713 0.61427 1.00000
  Fe1 Fe 0.66999 0.48537 0.97073 1.00000
  Fe2 Fe 0.33001 0.51463 0.02927 1.00000
获取直接链接