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Ho4S3O4

Alexandria ALEX

Alex-ID: agm003377239 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ho4S3O4
Alex-ID
agm003377239
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
171.38
ų
晶胞参数 a
3.8454
Å
晶胞参数 b
7.1748
Å
晶胞参数 c
7.4265
Å
α 角
118.89
°
β 角
105.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho4S3O4
Ho
4.00 · 36.4%
S
3.00 · 27.3%
O
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.4378
eV/atom
形成能
-2.9128
eV/atom
校正后总能量
-82.5697
eV
原始总能量
-77.7701
eV

电子结构

间接带隙
0.0239
eV
直接带隙
0.0240
eV
费米能级态密度
4.6826
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_89_spg71

分解产物

Ho2SO2 HoS18 S8O

计算时间

2022-02-09 05:09:38.952529

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: agm003377239).

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 agm003377239
data_agm003377239
_cell_length_a     3.84535
_cell_length_b     7.17484
_cell_length_c     7.42647
_cell_angle_alpha  118.88533
_cell_angle_beta   105.00451
_cell_angle_gamma  90.00000
_cell_volume       171.38164
_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 0.22264 0.72264 0.44527 1.00000
  Ho2 Ho 0.77736 0.27736 0.55473 1.00000
  Ho3 Ho 0.50000 0.75221 0.00000 1.00000
  Ho4 Ho 0.50000 0.24779 1.00000 1.00000
  S1 S 0.08759 0.08759 0.17519 1.00000
  S2 S 0.91241 0.91241 0.82481 1.00000
  S3 S 0.00000 0.50000 0.00000 1.00000
  O1 O 0.32517 0.13668 0.65033 1.00000
  O2 O 0.67483 0.48635 0.34967 1.00000
  O3 O 0.67483 0.86332 0.34967 1.00000
  O4 O 0.32517 0.51365 0.65033 1.00000
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