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Ho4Pu3S8

Alexandria ALEX

Alex-ID: agm049280862 · 空间群: R-3m (#166)

基础信息

化学式
Ho4Pu3S8
Alex-ID
agm049280862
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
340.46
ų
晶胞参数 a
7.8244
Å
晶胞参数 b
7.8244
Å
晶胞参数 c
7.8244
Å
α 角
60.23
°
β 角
60.23
°
γ 角
60.23
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4Pu3S8
Ho
4.00 · 26.7%
Pu
3.00 · 20.0%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0074
eV/atom
形成能
-2.2933
eV/atom
校正后总能量
-128.7285
eV
原始总能量
-123.4208
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
28.2109
总磁矩
17.0768
μB

其他信息

原型 ID

A3B4C8_160_spg166

分解产物

Ho3S4 HoPu7S8 HoPuS2

计算时间

2025-04-01 21:51:22

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: agm049280862).

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 agm049280862
data_agm049280862
_cell_length_a     7.82444
_cell_length_b     7.82444
_cell_length_c     7.82444
_cell_angle_alpha  60.22710
_cell_angle_beta   60.22710
_cell_angle_gamma  60.22710
_cell_volume       340.46475
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  S1 S 0.74864 0.74864 0.74864 1.00000
  S2 S 0.25136 0.25136 0.25136 1.00000
  S3 S 0.25219 0.25219 0.74297 1.00000
  S4 S 0.74781 0.74781 0.25703 1.00000
  S5 S 0.74297 0.25219 0.25219 1.00000
  S6 S 0.25703 0.74781 0.74781 1.00000
  S7 S 0.25219 0.74297 0.25219 1.00000
  S8 S 0.74781 0.25703 0.74781 1.00000
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