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Y7Ni2Hg

Alexandria ALEX

Alex-ID: agm032257675 · 空间群: P4/mbm (#127)

基础信息

化学式
Y7Ni2Hg
Alex-ID
agm032257675
元素数
3
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
529.91
ų
晶胞参数 a
12.0618
Å
晶胞参数 b
12.0618
Å
晶胞参数 c
3.6423
Å
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
Y7Ni2Hg
Y
14.00 · 70.0%
Ni
4.00 · 20.0%
Hg
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0124
eV/atom
形成能
-0.2941
eV/atom
校正后总能量
-120.2218
eV
原始总能量
-120.2218
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
25.4784
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_15_spg127

分解产物

Y3Ni2 Y3Ni Y10NiHg3

计算时间

2024-11-10 12:23:21.985546

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: agm032257675).

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 agm032257675
data_agm032257675
_cell_length_a     12.06178
_cell_length_b     12.06178
_cell_length_c     3.64231
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.90614
_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 0.81841 0.31841 0.00000 1.00000
  Y2 Y 0.18159 0.68159 0.00000 1.00000
  Y3 Y 0.68159 0.81841 0.00000 1.00000
  Y4 Y 0.31841 0.18159 0.00000 1.00000
  Y5 Y 0.93829 0.78904 0.50000 1.00000
  Y6 Y 0.06171 0.21096 0.50000 1.00000
  Y7 Y 0.21096 0.93829 0.50000 1.00000
  Y8 Y 0.56171 0.28904 0.50000 1.00000
  Y9 Y 0.78904 0.06171 0.50000 1.00000
  Y10 Y 0.43829 0.71096 0.50000 1.00000
  Y11 Y 0.28904 0.43829 0.50000 1.00000
  Y12 Y 0.71096 0.56171 0.50000 1.00000
  Y13 Y 0.00000 0.50000 0.50000 1.00000
  Y14 Y 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.36844 0.86844 0.00000 1.00000
  Ni2 Ni 0.63156 0.13156 0.00000 1.00000
  Ni3 Ni 0.13156 0.36844 0.00000 1.00000
  Ni4 Ni 0.86844 0.63156 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
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