Ho2(ZnAg)5

Alexandria ALEX

Alex-ID: agm005657970 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Ho2(ZnAg)5

Alex-ID

agm005657970

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

224.63

Å³

晶胞参数 a

4.5395

晶胞参数 b

5.2593

晶胞参数 c

9.4085

α 角

90.00

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

Ho2(ZnAg)5

2.00 · 16.7%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0335

eV/atom

形成能

-0.2168

eV/atom

校正后总能量

-32.4058

原始总能量

-32.4058

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.4422

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_3_spg47

分解产物

Ho2Zn15Ag2 Ho(ZnAg)6 Ho2Zn3Ag4

计算时间

2023-06-19 14:00:54.693475

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: agm005657970).

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 agm005657970
data_agm005657970
_cell_length_a     4.53953
_cell_length_b     5.25930
_cell_length_c     9.40849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.62535
_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 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.75044 0.25504 1.00000
  Zn3 Zn 0.50000 0.24956 0.74496 1.00000
  Zn4 Zn 0.50000 0.24956 0.25504 1.00000
  Zn5 Zn 0.50000 0.75044 0.74496 1.00000
  Ag1 Ag 0.00000 0.50000 0.33422 1.00000
  Ag2 Ag 0.00000 0.00000 0.82436 1.00000
  Ag3 Ag 0.00000 0.00000 0.17564 1.00000
  Ag4 Ag 0.00000 0.50000 0.66578 1.00000
  Ag5 Ag 0.50000 0.00000 0.00000 1.00000

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