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HoMgS3

Alexandria ALEX

Alex-ID: agm005505280 · 空间群: C2/m (#12)

基础信息

化学式
HoMgS3
Alex-ID
agm005505280
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
257.94
ų
晶胞参数 a
6.9095
Å
晶胞参数 b
6.9095
Å
晶胞参数 c
6.7596
Å
α 角
73.76
°
β 角
73.76
°
γ 角
112.40
°

组成

元素组成(原子分数)
组成信息
化学式
HoMgS3
Ho
2.00 · 20.0%
Mg
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3467
eV/atom
形成能
-1.6606
eV/atom
校正后总能量
-53.7172
eV
原始总能量
-49.7364
eV

电子结构

间接带隙
0.1763
eV
直接带隙
0.4956
eV
费米能级态密度
0.1935
总磁矩
2.0174
μB

其他信息

原型 ID

ABC3_4419_spg12

分解产物

MgS2 Ho2S3 MgS

计算时间

2023-03-20 07:34:44.663256

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: agm005505280).

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 agm005505280
data_agm005505280
_cell_length_a     6.90955
_cell_length_b     6.90955
_cell_length_c     6.75957
_cell_angle_alpha  73.76105
_cell_angle_beta   73.76105
_cell_angle_gamma  112.39618
_cell_volume       257.93748
_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 0.78231 0.78231 0.25068 1.00000
  Ho2 Ho 0.21769 0.21769 0.74932 1.00000
  Mg1 Mg 0.66105 0.33895 0.00000 1.00000
  Mg2 Mg 0.33895 0.66105 0.00000 1.00000
  S1 S 0.92708 0.22794 0.14905 1.00000
  S2 S 0.07292 0.77206 0.85095 1.00000
  S3 S 0.77206 0.07292 0.85095 1.00000
  S4 S 0.22794 0.92708 0.14905 1.00000
  S5 S 0.58350 0.58350 0.70806 1.00000
  S6 S 0.41650 0.41650 0.29194 1.00000
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