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Ho4ErAg

Alexandria ALEX

Alex-ID: agm005908577 · 空间群: P4/mmm (#123)

基础信息

化学式
Ho4ErAg
Alex-ID
agm005908577
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
171.74
ų
晶胞参数 a
3.5183
Å
晶胞参数 b
3.5183
Å
晶胞参数 c
13.8741
Å
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
Ho4ErAg
Ho
4.00 · 66.7%
Er
1.00 · 16.7%
Ag
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0333
eV/atom
形成能
-0.0793
eV/atom
校正后总能量
-26.2041
eV
原始总能量
-26.2041
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
7.3972
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_506_spg123

分解产物

Ho2ErAg3 Ho7Er2 Ho

计算时间

2023-07-26 21:04:14.397713

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: agm005908577).

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 agm005908577
data_agm005908577
_cell_length_a     3.51832
_cell_length_b     3.51832
_cell_length_c     13.87410
_cell_angle_alpha  89.99800
_cell_angle_beta   89.99800
_cell_angle_gamma  89.99993
_cell_volume       171.74190
_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 0.49998 0.49998 0.82128 1.00000
  Ho2 Ho 0.50002 0.50002 0.17872 1.00000
  Ho3 Ho 0.99998 0.99998 0.63859 1.00000
  Ho4 Ho 0.00002 0.00002 0.36141 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
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