导航

HEAS Data Platform · 材料科学计算数据库

Y4AlCd2Hg

Alexandria ALEX

Alex-ID: agm004792197 · 空间群: R-3m (#166)

基础信息

化学式
Y4AlCd2Hg
Alex-ID
agm004792197
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
204.32
ų
晶胞参数 a
5.2445
Å
晶胞参数 b
5.2445
Å
晶胞参数 c
9.0964
Å
α 角
73.25
°
β 角
73.25
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y4AlCd2Hg
Y
4.00 · 50.0%
Al
1.00 · 12.5%
Cd
2.00 · 25.0%
Hg
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0078
eV/atom
形成能
-0.3995
eV/atom
校正后总能量
-35.0019
eV
原始总能量
-35.0019
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
7.3682
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D4_78_spg166

分解产物

Y3CdHg2 Y2Hg YCd YAl2

计算时间

2022-07-12 10:29:55.097340

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: agm004792197).

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 agm004792197
data_agm004792197
_cell_length_a     5.24448
_cell_length_b     5.24448
_cell_length_c     9.09643
_cell_angle_alpha  73.24553
_cell_angle_beta   73.24553
_cell_angle_gamma  60.00000
_cell_volume       204.31745
_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 0.37618 0.37618 0.87145 1.00000
  Y2 Y 0.87388 0.87388 0.37835 1.00000
  Y3 Y 0.12612 0.12612 0.62165 1.00000
  Y4 Y 0.62382 0.62382 0.12855 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.75090 0.75090 0.74730 1.00000
  Cd2 Cd 0.24910 0.24910 0.25270 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
获取直接链接