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Ho5(SnGe)2

Alexandria ALEX

Alex-ID: agm005563403 · 空间群: Cmce (#64)

基础信息

化学式
Ho5(SnGe)2
Alex-ID
agm005563403
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
471.58
ų
晶胞参数 a
7.8982
Å
晶胞参数 b
7.8688
Å
晶胞参数 c
8.5540
Å
α 角
90.00
°
β 角
62.51
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho5(SnGe)2
Ho
10.00 · 55.6%
Sn
4.00 · 22.2%
Ge
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0192
eV/atom
形成能
-0.7848
eV/atom
校正后总能量
-94.3923
eV
原始总能量
-94.3923
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.5894
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_59_spg64

分解产物

Ho5Sn3Ge Ho4Ge3 HoGe

计算时间

2023-06-02 19:17:05.612013

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: agm005563403).

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 agm005563403
data_agm005563403
_cell_length_a     7.89818
_cell_length_b     7.86882
_cell_length_c     8.55399
_cell_angle_alpha  90.00000
_cell_angle_beta   62.50530
_cell_angle_gamma  90.00000
_cell_volume       471.57984
_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 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.45926 0.16808 0.74300 1.00000
  Ho4 Ho 0.79774 0.83192 0.74300 1.00000
  Ho5 Ho 0.29774 0.66808 0.74300 1.00000
  Ho6 Ho 0.95926 0.33192 0.74300 1.00000
  Ho7 Ho 0.54074 0.83192 0.25700 1.00000
  Ho8 Ho 0.20226 0.16808 0.25700 1.00000
  Ho9 Ho 0.70226 0.33192 0.25700 1.00000
  Ho10 Ho 0.04074 0.66808 0.25700 1.00000
  Sn1 Sn 0.20964 0.00000 0.58073 1.00000
  Sn2 Sn 0.70964 0.50000 0.58073 1.00000
  Sn3 Sn 0.79036 0.00000 0.41927 1.00000
  Sn4 Sn 0.29036 0.50000 0.41927 1.00000
  Ge1 Ge 0.13557 0.36400 1.00000 1.00000
  Ge2 Ge 0.86443 0.63600 0.00000 1.00000
  Ge3 Ge 0.36443 0.86400 0.00000 1.00000
  Ge4 Ge 0.63557 0.13600 1.00000 1.00000
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