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Ho6PC2Se3

Alexandria ALEX

Alex-ID: agm004604609 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ho6PC2Se3
Alex-ID
agm004604609
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
251.94
ų
晶胞参数 a
3.8305
Å
晶胞参数 b
7.9525
Å
晶胞参数 c
8.7914
Å
α 角
105.06
°
β 角
102.58
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho6PC2Se3
Ho
6.00 · 50.0%
P
1.00 · 8.3%
C
2.00 · 16.7%
Se
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-1.3725
eV/atom
校正后总能量
-78.2700
eV
原始总能量
-78.2700
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
2.3627
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ho6PC2Se3

计算时间

2022-06-26 18:02:13.614564

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: agm004604609).

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 agm004604609
data_agm004604609
_cell_length_a     3.83049
_cell_length_b     7.95254
_cell_length_c     8.79142
_cell_angle_alpha  105.06389
_cell_angle_beta   102.58301
_cell_angle_gamma  90.00000
_cell_volume       251.93532
_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 0.33229 0.87883 0.66457 1.00000
  Ho2 Ho 0.67844 0.55822 0.35689 1.00000
  Ho3 Ho 0.66771 0.12117 0.33543 1.00000
  Ho4 Ho 0.01811 0.25093 0.03621 1.00000
  Ho5 Ho 0.98189 0.74907 0.96379 1.00000
  Ho6 Ho 0.32156 0.44178 0.64311 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  C1 C 0.83066 0.66333 0.66132 1.00000
  C2 C 0.16934 0.33667 0.33868 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83763 0.16781 0.67526 1.00000
  Se3 Se 0.16237 0.83219 0.32474 1.00000
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