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Ho4Ge2SeS

Alexandria ALEX

Alex-ID: agm004810285 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Ho4Ge2SeS
Alex-ID
agm004810285
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
191.44
ų
晶胞参数 a
4.0713
Å
晶胞参数 b
7.0743
Å
晶胞参数 c
7.0453
Å
α 角
70.64
°
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
Ho4Ge2SeS
Ho
4.00 · 50.0%
Ge
2.00 · 25.0%
Se
1.00 · 12.5%
S
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0334
eV/atom
形成能
-1.4849
eV/atom
校正后总能量
-47.0459
eV
原始总能量
-46.3825
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
2.2767
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Ho2GeSe Ho2GeS

计算时间

2022-07-19 15:32:26.655623

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: agm004810285).

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 agm004810285
data_agm004810285
_cell_length_a     4.07126
_cell_length_b     7.07433
_cell_length_c     7.04533
_cell_angle_alpha  70.63599
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       191.43683
_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 0.75904 0.74265 1.00000
  Ho2 Ho 1.00000 0.24097 0.25734 1.00000
  Ho3 Ho 0.50000 0.75586 0.25183 1.00000
  Ho4 Ho 0.50000 0.24414 0.74817 1.00000
  Ge1 Ge 0.00000 0.00000 1.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 1.00000 1.00000
  S1 S 0.00000 0.49999 0.50000 1.00000
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