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Y4FeHg

Alexandria ALEX

Alex-ID: agm005804357 · 空间群: C2/c (#15)

基础信息

化学式
Y4FeHg
Alex-ID
agm005804357
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
318.50
ų
晶胞参数 a
6.1566
Å
晶胞参数 b
7.5714
Å
晶胞参数 c
7.5714
Å
α 角
110.73
°
β 角
98.59
°
γ 角
98.59
°

组成

元素组成(原子分数)
组成信息
化学式
Y4FeHg
Y
8.00 · 66.7%
Fe
2.00 · 16.7%
Hg
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0409
eV/atom
形成能
-0.1757
eV/atom
校正后总能量
-71.4607
eV
原始总能量
-71.4607
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0325
eV
费米能级态密度
12.9896
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Y10FeHg3 YFe2 Y

计算时间

2023-07-28 06:45:26.914455

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: agm005804357).

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 agm005804357
data_agm005804357
_cell_length_a     6.15664
_cell_length_b     7.57137
_cell_length_c     7.57137
_cell_angle_alpha  110.72613
_cell_angle_beta   98.58691
_cell_angle_gamma  98.58690
_cell_volume       318.49910
_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 0.90512 0.63328 0.79528 1.00000
  Y2 Y 0.03905 0.93980 0.26713 1.00000
  Y3 Y 0.59488 0.20472 0.36672 1.00000
  Y4 Y 0.46095 0.73287 0.06020 1.00000
  Y5 Y 0.53905 0.26713 0.93980 1.00000
  Y6 Y 0.40512 0.79528 0.63328 1.00000
  Y7 Y 0.96095 0.06020 0.73287 1.00000
  Y8 Y 0.09488 0.36672 0.20472 1.00000
  Fe1 Fe 0.25000 0.99831 0.00169 1.00000
  Fe2 Fe 0.75000 0.00169 0.99831 1.00000
  Hg1 Hg 0.75000 0.62928 0.37072 1.00000
  Hg2 Hg 0.25000 0.37072 0.62928 1.00000
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