HoGaAu3

Alexandria ALEX

Alex-ID: agm005779259 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

HoGaAu3

Alex-ID

agm005779259

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

199.74

Å³

晶胞参数 a

5.4581

晶胞参数 b

5.9045

晶胞参数 c

6.2634

α 角

90.00

β 角

98.30

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

HoGaAu3

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0512

eV/atom

形成能

-0.5693

eV/atom

校正后总能量

-40.5733

原始总能量

-40.5733

电子结构

间接带隙

0.0000

直接带隙

0.0275

费米能级态密度

4.7397

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_6817_spg11

分解产物

HoAu2 Ga2Au HoAu3

计算时间

2023-07-03 23:11:52.021048

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: agm005779259).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005779259
data_agm005779259
_cell_length_a     5.45808
_cell_length_b     5.90453
_cell_length_c     6.26344
_cell_angle_alpha  90.00000
_cell_angle_beta   98.29957
_cell_angle_gamma  90.00000
_cell_volume       199.74027
_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 0.18704 0.75000 0.68664 1.00000
  Ho2 Ho 0.81296 0.25000 0.31336 1.00000
  Ga1 Ga 0.91856 0.75000 0.16211 1.00000
  Ga2 Ga 0.08144 0.25000 0.83789 1.00000
  Au1 Au 0.68573 0.49868 0.85553 1.00000
  Au2 Au 0.31427 0.50132 0.14447 1.00000
  Au3 Au 0.68573 0.00132 0.85553 1.00000
  Au4 Au 0.31427 0.99868 0.14447 1.00000
  Au5 Au 0.65707 0.75000 0.46240 1.00000
  Au6 Au 0.34293 0.25000 0.53760 1.00000

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