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Mg9Sc2Hg

Alexandria ALEX

Alex-ID: agm101755331 · 空间群: P3m1 (#156)

基础信息

化学式
Mg9Sc2Hg
Alex-ID
agm101755331
元素数
3
位点数
12
空间群
P3m1 (#156)
晶系
trigonal
体积
273.82
ų
晶胞参数 a
10.0143
Å
晶胞参数 b
10.0143
Å
晶胞参数 c
3.1493
Å
α 角
89.83
°
β 角
90.17
°
γ 角
119.89
°

组成

元素组成(原子分数)
组成信息
化学式
Mg9Sc2Hg
Mg
9.00 · 75.0%
Sc
2.00 · 16.7%
Hg
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0671
eV/atom
形成能
-0.0338
eV/atom
校正后总能量
-27.7805
eV
原始总能量
-27.7805
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0127
eV
费米能级态密度
7.3225
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_251_spg65

分解产物

Mg7Sc MgScHg Mg

计算时间

2025-05-20 05:56:47

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: agm101755331).

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 agm101755331
data_agm101755331
_cell_length_a     10.01430
_cell_length_b     10.01430
_cell_length_c     3.14934
_cell_angle_alpha  89.83128
_cell_angle_beta   90.16872
_cell_angle_gamma  119.89272
_cell_volume       273.81531
_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
  Mg1 Mg 0.17003 0.82997 0.51003 1.00000
  Mg2 Mg 0.99667 0.49879 0.80421 1.00000
  Mg3 Mg 0.50231 0.49769 0.78204 1.00000
  Mg4 Mg 0.16804 0.33865 0.51133 1.00000
  Mg5 Mg 0.84216 0.15784 0.02336 1.00000
  Mg6 Mg 0.31597 0.15862 0.03462 1.00000
  Mg7 Mg 0.84138 0.68403 0.03462 1.00000
  Mg8 Mg 0.50121 0.00333 0.80421 1.00000
  Mg9 Mg 0.66135 0.83196 0.51133 1.00000
  Sc1 Sc 0.33430 0.66570 0.13236 1.00000
  Sc2 Sc 0.66762 0.33238 0.38548 1.00000
  Hg1 Hg 0.00023 0.99977 0.48757 1.00000
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