导航

HEAS Data Platform · 材料科学计算数据库

HoGaAu

Alexandria ALEX

Alex-ID: agm003201294 · 空间群: C2/m (#12)

基础信息

化学式
HoGaAu
Alex-ID
agm003201294
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
124.82
ų
晶胞参数 a
5.6983
Å
晶胞参数 b
5.6983
Å
晶胞参数 c
7.1185
Å
α 角
52.32
°
β 角
52.32
°
γ 角
46.29
°

组成

元素组成(原子分数)
组成信息
化学式
HoGaAu
Ho
2.00 · 33.3%
Ga
2.00 · 33.3%
Au
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0284
eV/atom
形成能
-0.7868
eV/atom
校正后总能量
-26.4909
eV
原始总能量
-26.4909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
3.2058
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_33_spg12

分解产物

HoGaAu

计算时间

2021-12-03 01:16:12.885762

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: agm003201294).

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 agm003201294
data_agm003201294
_cell_length_a     5.69830
_cell_length_b     5.69830
_cell_length_c     7.11853
_cell_angle_alpha  52.31950
_cell_angle_beta   52.31950
_cell_angle_gamma  46.29169
_cell_volume       124.82168
_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
  Ho1 Ho 0.53910 0.53910 0.70108 1.00000
  Ho2 Ho 0.46090 0.46090 0.29892 1.00000
  Ga1 Ga 0.84258 0.84258 0.10247 1.00000
  Ga2 Ga 0.15742 0.15742 0.89753 1.00000
  Au1 Au 0.17657 0.17657 0.28523 1.00000
  Au2 Au 0.82343 0.82343 0.71477 1.00000
获取直接链接