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Sc6Zn5Hg

Alexandria ALEX

Alex-ID: agm006102461 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Sc6Zn5Hg
Alex-ID
agm006102461
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
231.80
ų
晶胞参数 a
4.7710
Å
晶胞参数 b
6.7726
Å
晶胞参数 c
7.5601
Å
α 角
90.00
°
β 角
71.61
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc6Zn5Hg
Sc
6.00 · 50.0%
Zn
5.00 · 41.7%
Hg
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-0.3741
eV/atom
校正后总能量
-49.2308
eV
原始总能量
-49.2308
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0187
eV
费米能级态密度
10.1704
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Sc3Zn2Hg ScZn

计算时间

2023-09-06 04:10:36.471129

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: agm006102461).

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 agm006102461
data_agm006102461
_cell_length_a     4.77097
_cell_length_b     6.77261
_cell_length_c     7.56005
_cell_angle_alpha  89.99977
_cell_angle_beta   71.60668
_cell_angle_gamma  89.99930
_cell_volume       231.80023
_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 0.83021 0.74485 0.33960 1.00000
  Sc2 Sc 0.83020 0.25515 0.33960 1.00000
  Sc3 Sc 0.50000 0.25853 0.00000 1.00000
  Sc4 Sc 0.50000 0.74147 1.00000 1.00000
  Sc5 Sc 0.16980 0.74485 0.66040 1.00000
  Sc6 Sc 0.16979 0.25515 0.66040 1.00000
  Zn1 Zn 0.66619 0.50000 0.66761 1.00000
  Zn2 Zn 0.33057 1.00000 0.33886 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.66943 0.00000 0.66114 1.00000
  Zn5 Zn 0.33381 0.50000 0.33239 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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