Ho2Be7Au12

Alexandria ALEX

Alex-ID: agm005674282 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Ho2Be7Au12

Alex-ID

agm005674282

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

336.35

Å³

晶胞参数 a

3.9543

晶胞参数 b

9.9104

晶胞参数 c

9.9104

α 角

120.00

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

Ho2Be7Au12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0384

eV/atom

形成能

-0.3197

eV/atom

校正后总能量

-81.2822

原始总能量

-81.2822

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

5.0425

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_5_spg147

分解产物

Be5Au BeAu HoAu3

计算时间

2023-06-21 06:09:29.490225

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: agm005674282).

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 agm005674282
data_agm005674282
_cell_length_a     3.95432
_cell_length_b     9.91042
_cell_length_c     9.91041
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.34587
_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 0.24756 0.33333 0.66667 1.00000
  Ho2 Ho 0.75244 0.66667 0.33333 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.25241 0.88727 0.28722 1.00000
  Be3 Be 0.25241 0.39995 0.11273 1.00000
  Be4 Be 0.25241 0.71278 0.60005 1.00000
  Be5 Be 0.74759 0.11273 0.71278 1.00000
  Be6 Be 0.74759 0.60005 0.88727 1.00000
  Be7 Be 0.74759 0.28722 0.39995 1.00000
  Au1 Au 0.24939 0.62119 0.08097 1.00000
  Au2 Au 0.24939 0.45977 0.37881 1.00000
  Au3 Au 0.24939 0.91903 0.54023 1.00000
  Au4 Au 0.75061 0.37881 0.91903 1.00000
  Au5 Au 0.75061 0.54023 0.62119 1.00000
  Au6 Au 0.75061 0.08097 0.45977 1.00000
  Au7 Au 0.24814 0.11980 0.25983 1.00000
  Au8 Au 0.24814 0.14003 0.88020 1.00000
  Au9 Au 0.24814 0.74017 0.85997 1.00000
  Au10 Au 0.75186 0.88020 0.74017 1.00000
  Au11 Au 0.75186 0.85997 0.11980 1.00000
  Au12 Au 0.75186 0.25983 0.14003 1.00000

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