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Sc4HgOs

Alexandria ALEX

Alex-ID: agm005809167 · 空间群: C2/c (#15)

基础信息

化学式
Sc4HgOs
Alex-ID
agm005809167
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
270.37
ų
晶胞参数 a
5.8245
Å
晶胞参数 b
7.2145
Å
晶胞参数 c
7.2145
Å
α 角
111.42
°
β 角
99.29
°
γ 角
99.29
°

组成

元素组成(原子分数)
组成信息
化学式
Sc4HgOs
Sc
8.00 · 66.7%
Hg
2.00 · 16.7%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0284
eV/atom
形成能
-0.3511
eV/atom
校正后总能量
-78.0468
eV
原始总能量
-78.0468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0189
eV
费米能级态密度
13.3126
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_180_spg2

分解产物

Sc11Os4 Sc2Hg Sc2HgOs

计算时间

2023-07-31 06:11:38.810133

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: agm005809167).

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 agm005809167
data_agm005809167
_cell_length_a     5.82446
_cell_length_b     7.21454
_cell_length_c     7.21453
_cell_angle_alpha  111.42304
_cell_angle_beta   99.29497
_cell_angle_gamma  99.29495
_cell_volume       270.36711
_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
  Sc1 Sc 0.89559 0.64077 0.79864 1.00000
  Sc2 Sc 0.04817 0.93306 0.27829 1.00000
  Sc3 Sc 0.60441 0.20136 0.35923 1.00000
  Sc4 Sc 0.45183 0.72171 0.06694 1.00000
  Sc5 Sc 0.54817 0.27829 0.93306 1.00000
  Sc6 Sc 0.39559 0.79864 0.64077 1.00000
  Sc7 Sc 0.95183 0.06694 0.72171 1.00000
  Sc8 Sc 0.10441 0.35923 0.20136 1.00000
  Hg1 Hg 0.75000 0.62750 0.37250 1.00000
  Hg2 Hg 0.25000 0.37250 0.62750 1.00000
  Os1 Os 0.25000 0.99948 0.00052 1.00000
  Os2 Os 0.75000 0.00052 0.99948 1.00000
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