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Ho5S5N

Alexandria ALEX

Alex-ID: agm003673473 · 空间群: C2/m (#12)

基础信息

化学式
Ho5S5N
Alex-ID
agm003673473
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
233.42
ų
晶胞参数 a
5.4049
Å
晶胞参数 b
6.6113
Å
晶胞参数 c
7.5573
Å
α 角
107.03
°
β 角
90.00
°
γ 角
114.13
°

组成

元素组成(原子分数)
组成信息
化学式
Ho5S5N
Ho
5.00 · 45.5%
S
5.00 · 45.5%
N
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0599
eV/atom
形成能
-2.2949
eV/atom
校正后总能量
-76.7259
eV
原始总能量
-73.4086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0671
eV
费米能级态密度
2.6035
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C5_0_spg12

分解产物

Ho3SN2 Ho5S6 Ho4S3N2

计算时间

2022-04-09 15:21:06.888688

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: agm003673473).

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 agm003673473
data_agm003673473
_cell_length_a     5.40489
_cell_length_b     6.61131
_cell_length_c     7.55726
_cell_angle_alpha  107.03381
_cell_angle_beta   90.00000
_cell_angle_gamma  114.12700
_cell_volume       233.41524
_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 0.85022 0.70043 0.15797 1.00000
  Ho2 Ho 0.84563 0.69127 0.68705 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Ho4 Ho 0.15437 0.30873 0.31295 1.00000
  Ho5 Ho 0.14978 0.29957 0.84203 1.00000
  S1 S 0.67363 0.34727 0.33221 1.00000
  S2 S 0.66665 0.33330 0.83214 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
  S4 S 0.33335 0.66670 0.16786 1.00000
  S5 S 0.32637 0.65273 0.66779 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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