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Ho8As3PtSe4

Alexandria ALEX

Alex-ID: agm004716004 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ho8As3PtSe4
Alex-ID
agm004716004
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
387.48
ų
晶胞参数 a
8.1592
Å
晶胞参数 b
8.2071
Å
晶胞参数 c
8.1596
Å
α 角
119.81
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho8As3PtSe4
Ho
8.00 · 50.0%
As
3.00 · 18.8%
Pt
1.00 · 6.3%
Se
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0373
eV/atom
形成能
-1.6119
eV/atom
校正后总能量
-96.4173
eV
原始总能量
-96.4173
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
9.4771
总磁矩
-0.0004
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Ho6PtSe5 Ho2AsSe HoPt

计算时间

2023-02-01 17:14:05.171809

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: agm004716004).

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 agm004716004
data_agm004716004
_cell_length_a     8.15923
_cell_length_b     8.20708
_cell_length_c     8.15960
_cell_angle_alpha  119.80909
_cell_angle_beta   119.99847
_cell_angle_gamma  90.00000
_cell_volume       387.47963
_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 0.24334 0.73713 0.99381 1.00000
  Ho2 Ho 0.24333 0.73713 0.48665 1.00000
  Ho3 Ho 0.25404 0.26211 0.50808 1.00000
  Ho4 Ho 0.75047 0.73713 0.99381 1.00000
  Ho5 Ho 0.24953 0.26287 0.00619 1.00000
  Ho6 Ho 0.74596 0.73789 0.49192 1.00000
  Ho7 Ho 0.75667 0.26287 0.51335 1.00000
  Ho8 Ho 0.75666 0.26287 0.00619 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
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