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Y8HgIr2

Alexandria ALEX

Alex-ID: agm006015644 · 空间群: C2/m (#12)

基础信息

化学式
Y8HgIr2
Alex-ID
agm006015644
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
307.52
ų
晶胞参数 a
5.5037
Å
晶胞参数 b
7.9081
Å
晶胞参数 c
7.9081
Å
α 角
113.16
°
β 角
97.46
°
γ 角
97.46
°

组成

元素组成(原子分数)
组成信息
化学式
Y8HgIr2
Y
8.00 · 72.7%
Hg
1.00 · 9.1%
Ir
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1205
eV/atom
形成能
-0.4005
eV/atom
校正后总能量
-74.1932
eV
原始总能量
-74.1932
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
12.6045
总磁矩
-0.0004
μB

其他信息

原型 ID

AB2C8_17_spg12

分解产物

Y3Ir Y5Ir2 Y10Hg3Ir

计算时间

2023-10-01 20:16:36

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: agm006015644).

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 agm006015644
data_agm006015644
_cell_length_a     5.50371
_cell_length_b     7.90810
_cell_length_c     7.90810
_cell_angle_alpha  113.16474
_cell_angle_beta   97.46214
_cell_angle_gamma  97.46215
_cell_volume       307.51763
_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 0.58307 0.33366 0.07147 1.00000
  Y2 Y 0.58307 0.07147 0.33366 1.00000
  Y3 Y 0.19655 0.38310 0.38310 1.00000
  Y4 Y 0.99990 0.24780 0.75890 1.00000
  Y5 Y 0.99990 0.75890 0.24780 1.00000
  Y6 Y 0.80285 0.62248 0.62248 1.00000
  Y7 Y 0.41687 0.93489 0.67284 1.00000
  Y8 Y 0.41687 0.67284 0.93489 1.00000
  Hg1 Hg 0.00125 0.00262 0.00262 1.00000
  Ir1 Ir 0.49968 0.69324 0.31292 1.00000
  Ir2 Ir 0.49968 0.31292 0.69324 1.00000
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